2-(2-chloro-3-fluorophenyl)-3-cyano-6-hydroxy-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide

C18H14ClFN4O2 — CID 146508019

IUPAC2-(2-chloro-3-fluorophenyl)-3-cyano-6-hydroxy-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
SMILESN#Cc1ccc(O)c(C(=O)NC2=NCCCN2)c1-c1cccc(F)c1Cl
InChIInChI=1S/C18H14ClFN4O2/c19-16-11(3-1-4-12(16)20)14-10(9-21)5-6-13(25)15(14)17(26)24-18-22-7-2-8-23-18/h1,3-6,25H,2,7-8H2,(H2,22,23,24,26)
InChIKeyMPZKTUGHTDSHBV-UHFFFAOYSA-N
MW372.79 g/mol
LogP2.80
Rot. Bonds2

About 2-(2-chloro-3-fluorophenyl)-3-cyano-6-hydroxy-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide

2-(2-chloro-3-fluorophenyl)-3-cyano-6-hydroxy-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide (PubChem CID 146508019) has the molecular formula C18H14ClFN4O2 and a molecular weight of 372.79 g/mol. Its IUPAC name is 2-(2-chloro-3-fluorophenyl)-3-cyano-6-hydroxy-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide.

Molecular Properties

Compound Name2-(2-chloro-3-fluorophenyl)-3-cyano-6-hydroxy-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
PubChem CID146508019
Molecular FormulaC18H14ClFN4O2
Molecular Weight372.79 g/mol
Exact Mass372.08
IUPAC Name2-(2-chloro-3-fluorophenyl)-3-cyano-6-hydroxy-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
SMILESN#Cc1ccc(O)c(C(=O)NC2=NCCCN2)c1-c1cccc(F)c1Cl
InChIInChI=1S/C18H14ClFN4O2/c19-16-11(3-1-4-12(16)20)14-10(9-21)5-6-13(25)15(14)17(26)24-18-22-7-2-8-23-18/h1,3-6,25H,2,7-8H2,(H2,22,23,24,26)
InChIKeyMPZKTUGHTDSHBV-UHFFFAOYSA-N
XLogP2.80
TPSA97.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.79
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3-fluorophenyl)-3-cyano-6-hydroxy-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide?
The IUPAC name of 2-(2-chloro-3-fluorophenyl)-3-cyano-6-hydroxy-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide (CID 146508019) is 2-(2-chloro-3-fluorophenyl)-3-cyano-6-hydroxy-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide.
What is the SMILES notation for 2-(2-chloro-3-fluorophenyl)-3-cyano-6-hydroxy-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide?
The canonical SMILES for 2-(2-chloro-3-fluorophenyl)-3-cyano-6-hydroxy-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide is N#Cc1ccc(O)c(C(=O)NC2=NCCCN2)c1-c1cccc(F)c1Cl.
What is the InChIKey of 2-(2-chloro-3-fluorophenyl)-3-cyano-6-hydroxy-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide?
The InChIKey is MPZKTUGHTDSHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O2/c19-16-11(3-1-4-12(16)20)14-10(9-21)5-6-13(25)15(14)17(26)24-18-22-7-2-8-23-18/h1,3-6,25H,2,7-8H2,(H2,22,23,24,26).
What are the key properties of 2-(2-chloro-3-fluorophenyl)-3-cyano-6-hydroxy-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide?
2-(2-chloro-3-fluorophenyl)-3-cyano-6-hydroxy-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide has a molecular weight of 372.79 g/mol, XLogP of 2.80, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3-fluorophenyl)-3-cyano-6-hydroxy-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide is sourced from PubChem (CID 146508019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).