2-(3-chloroanilino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide

C18H13Cl2FN4O — CID 109337037

IUPAC2-(3-chloroanilino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(F)c(Cl)c2)nc(Nc2cccc(Cl)c2)n1
InChIInChI=1S/C18H13Cl2FN4O/c1-10-7-16(17(26)23-13-5-6-15(21)14(20)9-13)25-18(22-10)24-12-4-2-3-11(19)8-12/h2-9H,1H3,(H,23,26)(H,22,24,25)
InChIKeyRAHHTYFAKAOESH-UHFFFAOYSA-N
MW391.23 g/mol
LogP5.23
Rot. Bonds4

About 2-(3-chloroanilino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide

2-(3-chloroanilino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide (PubChem CID 109337037) has the molecular formula C18H13Cl2FN4O and a molecular weight of 391.23 g/mol. Its IUPAC name is 2-(3-chloroanilino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(3-chloroanilino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide
PubChem CID109337037
Molecular FormulaC18H13Cl2FN4O
Molecular Weight391.23 g/mol
Exact Mass390.05
IUPAC Name2-(3-chloroanilino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(F)c(Cl)c2)nc(Nc2cccc(Cl)c2)n1
InChIInChI=1S/C18H13Cl2FN4O/c1-10-7-16(17(26)23-13-5-6-15(21)14(20)9-13)25-18(22-10)24-12-4-2-3-11(19)8-12/h2-9H,1H3,(H,23,26)(H,22,24,25)
InChIKeyRAHHTYFAKAOESH-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-(3-cyanophenyl)-6-methylpyrimidine-4-carboxamide
CID 109337349
2-(3-chloro-4-fluoroanilino)-N-(4-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109336900
2-(4-acetylanilino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109337359
N-(3-chloro-4-fluorophenyl)-2-(4-methoxyanilino)-6-methylpyrimidine-4-carboxamide
CID 109337357
N-(3-chlorophenyl)-6-methyl-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide
CID 109336543
N-(3-acetylphenyl)-2-(3-chloroanilino)-6-methylpyrimidine-4-carboxamide
CID 109337049
N-(3-chloro-4-fluorophenyl)-2-[4-(dimethylamino)anilino]-6-methylpyrimidine-4-carboxamide
CID 109337360
2-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-4-carboxamide
CID 109337344
2-(3-chloroanilino)-N-(4-ethylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109336307
methyl 4-[[2-(3-chloroanilino)-6-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109337055
2-(3-acetylanilino)-N-(4-chlorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109337165
N-(3-chloro-4-fluorophenyl)-6-methyl-2-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109319375

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroanilino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-(3-chloroanilino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide (CID 109337037) is 2-(3-chloroanilino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(3-chloroanilino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(3-chloroanilino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide is Cc1cc(C(=O)Nc2ccc(F)c(Cl)c2)nc(Nc2cccc(Cl)c2)n1.
What is the InChIKey of 2-(3-chloroanilino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide?
The InChIKey is RAHHTYFAKAOESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2FN4O/c1-10-7-16(17(26)23-13-5-6-15(21)14(20)9-13)25-18(22-10)24-12-4-2-3-11(19)8-12/h2-9H,1H3,(H,23,26)(H,22,24,25).
What are the key properties of 2-(3-chloroanilino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide?
2-(3-chloroanilino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-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-chloroanilino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109337037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).