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

C21H21ClN4O — CID 109267962

IUPACN-(3-chloro-2-methylphenyl)-2-(4-propan-2-ylanilino)pyrimidine-5-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)c1cnc(Nc2ccc(C(C)C)cc2)nc1
InChIInChI=1S/C21H21ClN4O/c1-13(2)15-7-9-17(10-8-15)25-21-23-11-16(12-24-21)20(27)26-19-6-4-5-18(22)14(19)3/h4-13H,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyQMHCYXSENNVGKT-UHFFFAOYSA-N
MW380.88 g/mol
LogP5.56
Rot. Bonds5

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

N-(3-chloro-2-methylphenyl)-2-(4-propan-2-ylanilino)pyrimidine-5-carboxamide (PubChem CID 109267962) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-(4-propan-2-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-(4-propan-2-ylanilino)pyrimidine-5-carboxamide
PubChem CID109267962
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC NameN-(3-chloro-2-methylphenyl)-2-(4-propan-2-ylanilino)pyrimidine-5-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)c1cnc(Nc2ccc(C(C)C)cc2)nc1
InChIInChI=1S/C21H21ClN4O/c1-13(2)15-7-9-17(10-8-15)25-21-23-11-16(12-24-21)20(27)26-19-6-4-5-18(22)14(19)3/h4-13H,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyQMHCYXSENNVGKT-UHFFFAOYSA-N
XLogP5.56
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.88
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-(4-methoxyanilino)pyrimidine-5-carboxamide
CID 109268932
2-(2-chloroanilino)-N-(3-chloro-2-methylphenyl)pyrimidine-5-carboxamide
CID 109268651
N-(3-chloro-2-methylphenyl)-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 109265600
2-(3-chloro-2-methylanilino)-N-(2-propan-2-ylphenyl)pyrimidine-5-carboxamide
CID 109267816
2-(3-acetylanilino)-N-(3-chloro-2-methylphenyl)pyrimidine-5-carboxamide
CID 109268941
2-(4-propan-2-ylanilino)-N-quinolin-8-ylpyrimidine-5-carboxamide
CID 109267991
N-(2-cyanophenyl)-2-(4-propan-2-ylanilino)pyrimidine-5-carboxamide
CID 109267994
N-(3-chloro-2-methylphenyl)-2-(2-ethylanilino)pyrimidine-5-carboxamide
CID 109267368
2-(3-chloro-2-methylanilino)-N-(4-ethylphenyl)pyrimidine-5-carboxamide
CID 109267440
2-(4-bromoanilino)-N-(2,3-dimethylphenyl)pyrimidine-5-carboxamide
CID 109267158
6-(4-acetylanilino)-N-(3-chloro-2-methylphenyl)pyridine-3-carboxamide
CID 109163558
2-(3,5-dimethylanilino)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide
CID 109266917

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-(4-propan-2-ylanilino)pyrimidine-5-carboxamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-(4-propan-2-ylanilino)pyrimidine-5-carboxamide (CID 109267962) is N-(3-chloro-2-methylphenyl)-2-(4-propan-2-ylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-(4-propan-2-ylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-(4-propan-2-ylanilino)pyrimidine-5-carboxamide is Cc1c(Cl)cccc1NC(=O)c1cnc(Nc2ccc(C(C)C)cc2)nc1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-(4-propan-2-ylanilino)pyrimidine-5-carboxamide?
The InChIKey is QMHCYXSENNVGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O/c1-13(2)15-7-9-17(10-8-15)25-21-23-11-16(12-24-21)20(27)26-19-6-4-5-18(22)14(19)3/h4-13H,1-3H3,(H,26,27)(H,23,24,25).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-(4-propan-2-ylanilino)pyrimidine-5-carboxamide?
N-(3-chloro-2-methylphenyl)-2-(4-propan-2-ylanilino)pyrimidine-5-carboxamide has a molecular weight of 380.88 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-(4-propan-2-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 109267962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).