2-(3-chloro-4-fluoroanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide

C20H18ClFN4O — CID 109316133

IUPAC2-(3-chloro-4-fluoroanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide
SMILESCC(C)c1ccc(NC(=O)c2ccnc(Nc3ccc(F)c(Cl)c3)n2)cc1
InChIInChI=1S/C20H18ClFN4O/c1-12(2)13-3-5-14(6-4-13)24-19(27)18-9-10-23-20(26-18)25-15-7-8-17(22)16(21)11-15/h3-12H,1-2H3,(H,24,27)(H,23,25,26)
InChIKeyMWUVIUZKODULFQ-UHFFFAOYSA-N
MW384.84 g/mol
LogP5.39
Rot. Bonds5

About 2-(3-chloro-4-fluoroanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide

2-(3-chloro-4-fluoroanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide (PubChem CID 109316133) has the molecular formula C20H18ClFN4O and a molecular weight of 384.84 g/mol. Its IUPAC name is 2-(3-chloro-4-fluoroanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluoroanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide
PubChem CID109316133
Molecular FormulaC20H18ClFN4O
Molecular Weight384.84 g/mol
Exact Mass384.12
IUPAC Name2-(3-chloro-4-fluoroanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide
SMILESCC(C)c1ccc(NC(=O)c2ccnc(Nc3ccc(F)c(Cl)c3)n2)cc1
InChIInChI=1S/C20H18ClFN4O/c1-12(2)13-3-5-14(6-4-13)24-19(27)18-9-10-23-20(26-18)25-15-7-8-17(22)16(21)11-15/h3-12H,1-2H3,(H,24,27)(H,23,25,26)
InChIKeyMWUVIUZKODULFQ-UHFFFAOYSA-N
XLogP5.39
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.84
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloroanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 109316132
2-(3-chloroanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 109316131
N-(3-chloro-4-fluorophenyl)-2-(3,4-dimethylanilino)pyrimidine-4-carboxamide
CID 109314987
2-(3-chloro-4-fluoroanilino)-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4-carboxamide
CID 109317346
N-(3-chloro-4-fluorophenyl)-2-(2,6-difluoroanilino)pyrimidine-4-carboxamide
CID 109317368
2-(3-chloro-4-fluoroanilino)-N-(3-cyanophenyl)pyrimidine-4-carboxamide
CID 109317340
N-(3-chloro-4-fluorophenyl)-2-(2,4-difluoroanilino)pyrimidine-4-carboxamide
CID 109317361
N-(3-chloro-4-fluorophenyl)-2-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidine-4-carboxamide
CID 109317370
N-(4-tert-butylphenyl)-2-(3,4-difluoroanilino)pyrimidine-4-carboxamide
CID 109316431
2-(3-chloro-4-fluoroanilino)-N,N-diethylpyrimidine-4-carboxamide
CID 109310867
2-(3-chloro-4-fluoroanilino)-N-(4-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109336900
2-(3-chloro-4-methylanilino)-N-phenylpyrimidine-4-carboxamide
CID 109313532

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluoroanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-(3-chloro-4-fluoroanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide (CID 109316133) is 2-(3-chloro-4-fluoroanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(3-chloro-4-fluoroanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-(3-chloro-4-fluoroanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide is CC(C)c1ccc(NC(=O)c2ccnc(Nc3ccc(F)c(Cl)c3)n2)cc1.
What is the InChIKey of 2-(3-chloro-4-fluoroanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide?
The InChIKey is MWUVIUZKODULFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O/c1-12(2)13-3-5-14(6-4-13)24-19(27)18-9-10-23-20(26-18)25-15-7-8-17(22)16(21)11-15/h3-12H,1-2H3,(H,24,27)(H,23,25,26).
What are the key properties of 2-(3-chloro-4-fluoroanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide?
2-(3-chloro-4-fluoroanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide has a molecular weight of 384.84 g/mol, XLogP of 5.39, 5 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-propan-2-ylphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109316133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).