CAS
95093-96-2 Purity
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95093-96-2 Purity
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4(3H)-Pyrimidinone,2,3-diamino-6-(trifluoromethyl)-
CAS
95095-71-9
Catalog Number
ACM95095719
Category
Other Products
Molecular Weight
194.11
Molecular Formula
C5H5F3N4O
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Specification
Synonyms
MLS000724270, ZINC01399966, CID1485918, KM05630, SMR000305864, 2,3-diamino-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one, 95095-71-9
IUPAC Name
2,3-diamino-6-(trifluoromethyl)pyrimidin-4-one
Canonical SMILES
C1=C(N=C(N(C1=O)N)N)C(F)(F)F
InChI Key
RXJGGWLLRAKHDL-UHFFFAOYSA-N
Boiling Point
233.9ºC at 760 mmHg
Melting Point
226-228ºC
Flash Point
95.2ºC
Density
1.84 g/cm³
Exact Mass
194.04200
Hazard Statements
Xi: Irritant;
H-Bond Acceptor
7
H-Bond Donor
2
What is the molecular formula of 4(3H)-Pyrimidinone,2,3-diamino-6-(trifluoromethyl)?
The molecular formula is C5H5F3N4O.
When was 4(3H)-Pyrimidinone,2,3-diamino-6-(trifluoromethyl) created and modified in PubChem?
It was created on July 11, 2005, and last modified on December 30, 2023.
What is the IUPAC name of 4(3H)-Pyrimidinone,2,3-diamino-6-(trifluoromethyl)?
The IUPAC name is 2,3-diamino-6-(trifluoromethyl)pyrimidin-4-one.
What is the InChI of 4(3H)-Pyrimidinone,2,3-diamino-6-(trifluoromethyl)?
The InChI is InChI=1S/C5H5F3N4O/c6-5(7,8)2-1-3(13)12(10)4(9)11-2/h1H,10H2,(H2,9,11).
What is the molecular weight of 4(3H)-Pyrimidinone,2,3-diamino-6-(trifluoromethyl)?
The molecular weight is 194.11 g/mol.
How many hydrogen bond donor counts does 4(3H)-Pyrimidinone,2,3-diamino-6-(trifluoromethyl) have?
It has 2 hydrogen bond donor counts.
What is the topological polar surface area of 4(3H)-Pyrimidinone,2,3-diamino-6-(trifluoromethyl)?
The topological polar surface area is 84.7 Å2.
Does 4(3H)-Pyrimidinone,2,3-diamino-6-(trifluoromethyl) have any defined atom stereocenter count?
No, it has a defined atom stereocenter count of 0.
What is the canonical SMILES for 4(3H)-Pyrimidinone,2,3-diamino-6-(trifluoromethyl)?
The canonical SMILES is C1=C(N=C(N(C1=O)N)N)C(F)(F)F.
Is 4(3H)-Pyrimidinone,2,3-diamino-6-(trifluoromethyl) considered a canonicalized compound in PubChem?
Yes, it is considered a canonicalized compound in PubChem.
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