CAS
95991-05-2 Purity
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95991-05-2 Purity
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4-(Pyrimidin-2-ylamino)benzoic acid ethyl ester
CAS
959928-89-3
Catalog Number
ACM959928893
Category
Other Products
Molecular Weight
243.261220 [g/mol]
Molecular Formula
C13H13N3O2
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Specification
Synonyms
4-(PYRIMIDIN-2-YLAMINO)BENZOIC ACID ETHYL ESTER, 959928-89-3, CTK5H8495, AG-H-94641, Ethyl 4-(pyrimidin-2-ylamino)benzoate, AK-24324, KB-239224
IUPAC Name
ethyl 4-(pyrimidin-2-ylamino)benzoate
Canonical SMILES
CCOC(=O)C1=CC=C(C=C1)NC2=NC=CC=N2
InChI Key
QZNMTAJPWIVICE-UHFFFAOYSA-N
Boiling Point
415.565ºC at 760 mmHg
Flash Point
205.126ºC
Density
1.239g/cm³
Exact Mass
243.10100
H-Bond Acceptor
5
H-Bond Donor
1
What is the molecular formula of ethyl 4-(pyrimidin-2-ylamino)benzoate?
The molecular formula is C13H13N3O2.
What is the IUPAC name of ethyl 4-(pyrimidin-2-ylamino)benzoate?
The IUPAC name is ethyl 4-(pyrimidin-2-ylamino)benzoate.
What is the InChI of ethyl 4-(pyrimidin-2-ylamino)benzoate?
The InChI is InChI=1S/C13H13N3O2/c1-2-18-12(17)10-4-6-11(7-5-10)16-13-14-8-3-9-15-13/h3-9H,2H2,1H3,(H,14,15,16).
What is the InChIKey of ethyl 4-(pyrimidin-2-ylamino)benzoate?
The InChIKey is QZNMTAJPWIVICE-UHFFFAOYSA-N.
What is the Canonical SMILES of ethyl 4-(pyrimidin-2-ylamino)benzoate?
The Canonical SMILES is CCOC(=O)C1=CC=C(C=C1)NC2=NC=CC=N2.
What is the molecular weight of ethyl 4-(pyrimidin-2-ylamino)benzoate?
The molecular weight is 243.26 g/mol.
How many hydrogen bond donor counts are there in ethyl 4-(pyrimidin-2-ylamino)benzoate?
There is 1 hydrogen bond donor count.
How many hydrogen bond acceptor counts are there in ethyl 4-(pyrimidin-2-ylamino)benzoate?
There are 5 hydrogen bond acceptor counts.
What is the topological polar surface area of ethyl 4-(pyrimidin-2-ylamino)benzoate?
The topological polar surface area is 64.1 Ų.
Is ethyl 4-(pyrimidin-2-ylamino)benzoate considered canonicalized?
Yes, it is considered canonicalized according to PubChem.
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