2-(4-chloroanilino)-N-(2-cyanophenyl)pyrimidine-4-carboxamide

C18H12ClN5O — CID 109316972

IUPAC2-(4-chloroanilino)-N-(2-cyanophenyl)pyrimidine-4-carboxamide
SMILESN#Cc1ccccc1NC(=O)c1ccnc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C18H12ClN5O/c19-13-5-7-14(8-6-13)22-18-21-10-9-16(24-18)17(25)23-15-4-2-1-3-12(15)11-20/h1-10H,(H,23,25)(H,21,22,24)
InChIKeyYAFQMOWXVPJUMM-UHFFFAOYSA-N
MW349.78 g/mol
LogP4.00
Rot. Bonds4

About 2-(4-chloroanilino)-N-(2-cyanophenyl)pyrimidine-4-carboxamide

2-(4-chloroanilino)-N-(2-cyanophenyl)pyrimidine-4-carboxamide (PubChem CID 109316972) has the molecular formula C18H12ClN5O and a molecular weight of 349.78 g/mol. Its IUPAC name is 2-(4-chloroanilino)-N-(2-cyanophenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(4-chloroanilino)-N-(2-cyanophenyl)pyrimidine-4-carboxamide
PubChem CID109316972
Molecular FormulaC18H12ClN5O
Molecular Weight349.78 g/mol
Exact Mass349.07
IUPAC Name2-(4-chloroanilino)-N-(2-cyanophenyl)pyrimidine-4-carboxamide
SMILESN#Cc1ccccc1NC(=O)c1ccnc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C18H12ClN5O/c19-13-5-7-14(8-6-13)22-18-21-10-9-16(24-18)17(25)23-15-4-2-1-3-12(15)11-20/h1-10H,(H,23,25)(H,21,22,24)
InChIKeyYAFQMOWXVPJUMM-UHFFFAOYSA-N
XLogP4.00
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.78
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-chloro-4-fluoroanilino)-N-(2-cyanophenyl)pyrimidine-4-carboxamide
CID 109317339
N-(2-cyanophenyl)-2-(3,4-difluoroanilino)pyrimidine-4-carboxamide
CID 109318808
N-(2-cyanophenyl)-2-(2,4-difluoroanilino)pyrimidine-4-carboxamide
CID 109318638
N-(3-chloro-2-methylphenyl)-2-(2-cyanoanilino)pyrimidine-4-carboxamide
CID 109317101
N-(3-chloro-4-methylphenyl)-2-(2-cyanoanilino)pyrimidine-4-carboxamide
CID 109317314
2-(2-cyanoanilino)-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 109316079
N-(2-cyanophenyl)-2-(propylamino)pyrimidine-4-carboxamide
CID 109294912
N-(3-chloro-4-methoxyphenyl)-2-(2-cyanoanilino)pyrimidine-4-carboxamide
CID 109317442
N-(2-chlorophenyl)-2-(3,4-dichloroanilino)pyrimidine-4-carboxamide
CID 109316799
2-(2-cyanoanilino)-N-cyclopropylpyrimidine-4-carboxamide
CID 109295903
4-(2-cyanoanilino)-N-(2-cyanophenyl)pyridine-2-carboxamide
CID 109222697
N-(4-cyanophenyl)-2-(3,5-dichloroanilino)pyrimidine-4-carboxamide
CID 109318737

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-N-(2-cyanophenyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-(4-chloroanilino)-N-(2-cyanophenyl)pyrimidine-4-carboxamide (CID 109316972) is 2-(4-chloroanilino)-N-(2-cyanophenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(4-chloroanilino)-N-(2-cyanophenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-(4-chloroanilino)-N-(2-cyanophenyl)pyrimidine-4-carboxamide is N#Cc1ccccc1NC(=O)c1ccnc(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-(4-chloroanilino)-N-(2-cyanophenyl)pyrimidine-4-carboxamide?
The InChIKey is YAFQMOWXVPJUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN5O/c19-13-5-7-14(8-6-13)22-18-21-10-9-16(24-18)17(25)23-15-4-2-1-3-12(15)11-20/h1-10H,(H,23,25)(H,21,22,24).
What are the key properties of 2-(4-chloroanilino)-N-(2-cyanophenyl)pyrimidine-4-carboxamide?
2-(4-chloroanilino)-N-(2-cyanophenyl)pyrimidine-4-carboxamide has a molecular weight of 349.78 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-N-(2-cyanophenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109316972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).