2-(3-chloro-4-fluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-5-carboxamide

C21H20ClFN4O — CID 109268147

IUPAC2-(3-chloro-4-fluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-5-carboxamide
SMILESCc1cccc(C(C)C)c1NC(=O)c1cnc(Nc2ccc(F)c(Cl)c2)nc1
InChIInChI=1S/C21H20ClFN4O/c1-12(2)16-6-4-5-13(3)19(16)27-20(28)14-10-24-21(25-11-14)26-15-7-8-18(23)17(22)9-15/h4-12H,1-3H3,(H,27,28)(H,24,25,26)
InChIKeyLDEMXCCFIRYYNT-UHFFFAOYSA-N
MW398.87 g/mol
LogP5.70
Rot. Bonds5

About 2-(3-chloro-4-fluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-5-carboxamide

2-(3-chloro-4-fluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-5-carboxamide (PubChem CID 109268147) has the molecular formula C21H20ClFN4O and a molecular weight of 398.87 g/mol. Its IUPAC name is 2-(3-chloro-4-fluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-5-carboxamide
PubChem CID109268147
Molecular FormulaC21H20ClFN4O
Molecular Weight398.87 g/mol
Exact Mass398.13
IUPAC Name2-(3-chloro-4-fluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-5-carboxamide
SMILESCc1cccc(C(C)C)c1NC(=O)c1cnc(Nc2ccc(F)c(Cl)c2)nc1
InChIInChI=1S/C21H20ClFN4O/c1-12(2)16-6-4-5-13(3)19(16)27-20(28)14-10-24-21(25-11-14)26-15-7-8-18(23)17(22)9-15/h4-12H,1-3H3,(H,27,28)(H,24,25,26)
InChIKeyLDEMXCCFIRYYNT-UHFFFAOYSA-N
XLogP5.70
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.87
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide
CID 109268174
2-(3-chloro-4-fluoroanilino)-N-(2-methylphenyl)pyrimidine-5-carboxamide
CID 109265311
N-(4-chlorophenyl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide
CID 109268173
2-(2,6-difluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-5-carboxamide
CID 109268166
N-(3-chloro-4-fluorophenyl)-2-(3-chloro-4-methylanilino)pyrimidine-5-carboxamide
CID 109269179
2-(3-chloro-4-fluoroanilino)-N-(3-chloro-4-methylphenyl)pyrimidine-5-carboxamide
CID 109269145
N-(3-chloro-4-fluorophenyl)-2-(2-methylanilino)pyrimidine-5-carboxamide
CID 109265409
2-(3-chloro-4-fluoroanilino)-N-(4-chloro-2-methylphenyl)pyrimidine-5-carboxamide
CID 109269075
2-(3-chloroanilino)-N-(2,6-dimethylphenyl)pyrimidine-5-carboxamide
CID 109267000
2-(3-chloro-4-fluoroanilino)-N-(3-fluorophenyl)pyrimidine-5-carboxamide
CID 109269249
N-(2-chlorophenyl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide
CID 109268171
N-(2-methyl-6-propan-2-ylphenyl)-2-(propan-2-ylamino)pyrimidine-5-carboxamide
CID 109247171

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-chloro-4-fluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-5-carboxamide (CID 109268147) is 2-(3-chloro-4-fluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-chloro-4-fluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-chloro-4-fluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-5-carboxamide is Cc1cccc(C(C)C)c1NC(=O)c1cnc(Nc2ccc(F)c(Cl)c2)nc1.
What is the InChIKey of 2-(3-chloro-4-fluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-5-carboxamide?
The InChIKey is LDEMXCCFIRYYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O/c1-12(2)16-6-4-5-13(3)19(16)27-20(28)14-10-24-21(25-11-14)26-15-7-8-18(23)17(22)9-15/h4-12H,1-3H3,(H,27,28)(H,24,25,26).
What are the key properties of 2-(3-chloro-4-fluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-5-carboxamide?
2-(3-chloro-4-fluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-5-carboxamide has a molecular weight of 398.87 g/mol, XLogP of 5.70, 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-(2-methyl-6-propan-2-ylphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109268147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).