2-(3-chloro-4-fluoroanilino)-N-(4-chloro-2-methylphenyl)pyrimidine-5-carboxamide

C18H13Cl2FN4O — CID 109269075

IUPAC2-(3-chloro-4-fluoroanilino)-N-(4-chloro-2-methylphenyl)pyrimidine-5-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)c1cnc(Nc2ccc(F)c(Cl)c2)nc1
InChIInChI=1S/C18H13Cl2FN4O/c1-10-6-12(19)2-5-16(10)25-17(26)11-8-22-18(23-9-11)24-13-3-4-15(21)14(20)7-13/h2-9H,1H3,(H,25,26)(H,22,23,24)
InChIKeyOEGQOVBGNOCFHE-UHFFFAOYSA-N
MW391.23 g/mol
LogP5.23
Rot. Bonds4

About 2-(3-chloro-4-fluoroanilino)-N-(4-chloro-2-methylphenyl)pyrimidine-5-carboxamide

2-(3-chloro-4-fluoroanilino)-N-(4-chloro-2-methylphenyl)pyrimidine-5-carboxamide (PubChem CID 109269075) has the molecular formula C18H13Cl2FN4O and a molecular weight of 391.23 g/mol. Its IUPAC name is 2-(3-chloro-4-fluoroanilino)-N-(4-chloro-2-methylphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluoroanilino)-N-(4-chloro-2-methylphenyl)pyrimidine-5-carboxamide
PubChem CID109269075
Molecular FormulaC18H13Cl2FN4O
Molecular Weight391.23 g/mol
Exact Mass390.05
IUPAC Name2-(3-chloro-4-fluoroanilino)-N-(4-chloro-2-methylphenyl)pyrimidine-5-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)c1cnc(Nc2ccc(F)c(Cl)c2)nc1
InChIInChI=1S/C18H13Cl2FN4O/c1-10-6-12(19)2-5-16(10)25-17(26)11-8-22-18(23-9-11)24-13-3-4-15(21)14(20)7-13/h2-9H,1H3,(H,25,26)(H,22,23,24)
InChIKeyOEGQOVBGNOCFHE-UHFFFAOYSA-N
XLogP5.23
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.23
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloro-4-fluoroanilino)-N-(2-methylphenyl)pyrimidine-5-carboxamide
CID 109265311
2-(3-chloro-4-fluoroanilino)-N-(3-chloro-4-methylphenyl)pyrimidine-5-carboxamide
CID 109269145
N-(3-chloro-4-fluorophenyl)-2-(3-chloro-4-methylanilino)pyrimidine-5-carboxamide
CID 109269179
2-(3-chloro-4-fluoroanilino)-N-(2,4-difluorophenyl)pyrimidine-5-carboxamide
CID 109269252
N-(3-chloro-4-methylphenyl)-2-(3,4-difluoroanilino)pyrimidine-5-carboxamide
CID 109269177
N-(3-chloro-4-fluorophenyl)-2-(3,5-dimethylanilino)pyrimidine-5-carboxamide
CID 109266931
2-(3,4-dichloroanilino)-N-(2,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109266432
N-(4-chloro-2-methylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-5-carboxamide
CID 109269094
N-(3-chloro-4-fluorophenyl)-2-(2-methylanilino)pyrimidine-5-carboxamide
CID 109265409
N-(4-chloro-2-methylphenyl)-2-(2-fluoroanilino)pyrimidine-5-carboxamide
CID 109268395
N-(2-tert-butylphenyl)-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide
CID 109268205
2-(4-acetamidoanilino)-N-(3-chloro-4-fluorophenyl)pyrimidine-5-carboxamide
CID 109269223

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluoroanilino)-N-(4-chloro-2-methylphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-chloro-4-fluoroanilino)-N-(4-chloro-2-methylphenyl)pyrimidine-5-carboxamide (CID 109269075) is 2-(3-chloro-4-fluoroanilino)-N-(4-chloro-2-methylphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-chloro-4-fluoroanilino)-N-(4-chloro-2-methylphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-chloro-4-fluoroanilino)-N-(4-chloro-2-methylphenyl)pyrimidine-5-carboxamide is Cc1cc(Cl)ccc1NC(=O)c1cnc(Nc2ccc(F)c(Cl)c2)nc1.
What is the InChIKey of 2-(3-chloro-4-fluoroanilino)-N-(4-chloro-2-methylphenyl)pyrimidine-5-carboxamide?
The InChIKey is OEGQOVBGNOCFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2FN4O/c1-10-6-12(19)2-5-16(10)25-17(26)11-8-22-18(23-9-11)24-13-3-4-15(21)14(20)7-13/h2-9H,1H3,(H,25,26)(H,22,23,24).
What are the key properties of 2-(3-chloro-4-fluoroanilino)-N-(4-chloro-2-methylphenyl)pyrimidine-5-carboxamide?
2-(3-chloro-4-fluoroanilino)-N-(4-chloro-2-methylphenyl)pyrimidine-5-carboxamide has a molecular weight of 391.23 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluoroanilino)-N-(4-chloro-2-methylphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109269075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).