2-(3-chloro-4-fluoroanilino)-N-(2,4-dimethylphenyl)-6-methylpyrimidine-4-carboxamide

C20H18ClFN4O — CID 109335672

IUPAC2-(3-chloro-4-fluoroanilino)-N-(2,4-dimethylphenyl)-6-methylpyrimidine-4-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C)nc(Nc3ccc(F)c(Cl)c3)n2)c(C)c1
InChIInChI=1S/C20H18ClFN4O/c1-11-4-7-17(12(2)8-11)25-19(27)18-9-13(3)23-20(26-18)24-14-5-6-16(22)15(21)10-14/h4-10H,1-3H3,(H,25,27)(H,23,24,26)
InChIKeyBHAQSFDTWKJGJC-UHFFFAOYSA-N
MW384.84 g/mol
LogP5.19
Rot. Bonds4

About 2-(3-chloro-4-fluoroanilino)-N-(2,4-dimethylphenyl)-6-methylpyrimidine-4-carboxamide

2-(3-chloro-4-fluoroanilino)-N-(2,4-dimethylphenyl)-6-methylpyrimidine-4-carboxamide (PubChem CID 109335672) has the molecular formula C20H18ClFN4O and a molecular weight of 384.84 g/mol. Its IUPAC name is 2-(3-chloro-4-fluoroanilino)-N-(2,4-dimethylphenyl)-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluoroanilino)-N-(2,4-dimethylphenyl)-6-methylpyrimidine-4-carboxamide
PubChem CID109335672
Molecular FormulaC20H18ClFN4O
Molecular Weight384.84 g/mol
Exact Mass384.12
IUPAC Name2-(3-chloro-4-fluoroanilino)-N-(2,4-dimethylphenyl)-6-methylpyrimidine-4-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C)nc(Nc3ccc(F)c(Cl)c3)n2)c(C)c1
InChIInChI=1S/C20H18ClFN4O/c1-11-4-7-17(12(2)8-11)25-19(27)18-9-13(3)23-20(26-18)24-14-5-6-16(22)15(21)10-14/h4-10H,1-3H3,(H,25,27)(H,23,24,26)
InChIKeyBHAQSFDTWKJGJC-UHFFFAOYSA-N
XLogP5.19
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.84
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloro-4-fluoroanilino)-N-(4-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109336900
2-(3-chloroanilino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109337037
2-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-4-carboxamide
CID 109337344
methyl 4-[[4-[(2,4-dimethylphenyl)carbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate
CID 109335692
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
2-(3,4-difluoroanilino)-6-methyl-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide
CID 109336630
N-(3-chloro-4-fluorophenyl)-2-[4-(dimethylamino)anilino]-6-methylpyrimidine-4-carboxamide
CID 109337360
2-(3,4-difluoroanilino)-N-(2,4-difluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109338103
N-(2,6-difluorophenyl)-2-(2,4-dimethylanilino)-6-methylpyrimidine-4-carboxamide
CID 109335656
5-(3-chloro-4-fluoroanilino)-N-(2,4-dimethylphenyl)pyridine-3-carboxamide
CID 109242674
2-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-2-methylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109337292

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluoroanilino)-N-(2,4-dimethylphenyl)-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-(3-chloro-4-fluoroanilino)-N-(2,4-dimethylphenyl)-6-methylpyrimidine-4-carboxamide (CID 109335672) is 2-(3-chloro-4-fluoroanilino)-N-(2,4-dimethylphenyl)-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(3-chloro-4-fluoroanilino)-N-(2,4-dimethylphenyl)-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(3-chloro-4-fluoroanilino)-N-(2,4-dimethylphenyl)-6-methylpyrimidine-4-carboxamide is Cc1ccc(NC(=O)c2cc(C)nc(Nc3ccc(F)c(Cl)c3)n2)c(C)c1.
What is the InChIKey of 2-(3-chloro-4-fluoroanilino)-N-(2,4-dimethylphenyl)-6-methylpyrimidine-4-carboxamide?
The InChIKey is BHAQSFDTWKJGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O/c1-11-4-7-17(12(2)8-11)25-19(27)18-9-13(3)23-20(26-18)24-14-5-6-16(22)15(21)10-14/h4-10H,1-3H3,(H,25,27)(H,23,24,26).
What are the key properties of 2-(3-chloro-4-fluoroanilino)-N-(2,4-dimethylphenyl)-6-methylpyrimidine-4-carboxamide?
2-(3-chloro-4-fluoroanilino)-N-(2,4-dimethylphenyl)-6-methylpyrimidine-4-carboxamide has a molecular weight of 384.84 g/mol, XLogP of 5.19, 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-(2,4-dimethylphenyl)-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109335672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).