N-(3-chlorophenyl)-6-methyl-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide

C21H21ClN4O — CID 109336543

IUPACN-(3-chlorophenyl)-6-methyl-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(Cl)c2)nc(Nc2ccc(C(C)C)cc2)n1
InChIInChI=1S/C21H21ClN4O/c1-13(2)15-7-9-17(10-8-15)25-21-23-14(3)11-19(26-21)20(27)24-18-6-4-5-16(22)12-18/h4-13H,1-3H3,(H,24,27)(H,23,25,26)
InChIKeyMGMTVMSDPNLSJI-UHFFFAOYSA-N
MW380.88 g/mol
LogP5.56
Rot. Bonds5

About N-(3-chlorophenyl)-6-methyl-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide

N-(3-chlorophenyl)-6-methyl-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide (PubChem CID 109336543) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is N-(3-chlorophenyl)-6-methyl-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-6-methyl-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide
PubChem CID109336543
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC NameN-(3-chlorophenyl)-6-methyl-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(Cl)c2)nc(Nc2ccc(C(C)C)cc2)n1
InChIInChI=1S/C21H21ClN4O/c1-13(2)15-7-9-17(10-8-15)25-21-23-14(3)11-19(26-21)20(27)24-18-6-4-5-16(22)12-18/h4-13H,1-3H3,(H,24,27)(H,23,25,26)
InChIKeyMGMTVMSDPNLSJI-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

6-methyl-N-(3-methylphenyl)-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide
CID 109334985
2-(3-chloroanilino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109337037
N-(3-acetylphenyl)-2-(3-chloroanilino)-6-methylpyrimidine-4-carboxamide
CID 109337049
2-(3-chloroanilino)-N-(4-ethylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109336307
2-(3-chloroanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 109316131
methyl 4-[[2-(3-chloroanilino)-6-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109337055
N-(3-chlorophenyl)-6-methyl-2-(1-phenylethylamino)pyrimidine-4-carboxamide
CID 109328055
2-anilino-6-methyl-N-phenylpyrimidine-4-carboxamide
CID 109334524
2-(4-fluoroanilino)-N-(3-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109336871
2-(3-acetylanilino)-N-(4-chlorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109337165
N-(3-acetamidophenyl)-2-(4-fluoroanilino)-6-methylpyrimidine-4-carboxamide
CID 109336863
2-(4-fluoroanilino)-N-(3-methoxyphenyl)-6-methylpyrimidine-4-carboxamide
CID 109336848

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-6-methyl-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-6-methyl-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide (CID 109336543) is N-(3-chlorophenyl)-6-methyl-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-6-methyl-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-6-methyl-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide is Cc1cc(C(=O)Nc2cccc(Cl)c2)nc(Nc2ccc(C(C)C)cc2)n1.
What is the InChIKey of N-(3-chlorophenyl)-6-methyl-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide?
The InChIKey is MGMTVMSDPNLSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O/c1-13(2)15-7-9-17(10-8-15)25-21-23-14(3)11-19(26-21)20(27)24-18-6-4-5-16(22)12-18/h4-13H,1-3H3,(H,24,27)(H,23,25,26).
What are the key properties of N-(3-chlorophenyl)-6-methyl-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide?
N-(3-chlorophenyl)-6-methyl-2-(4-propan-2-ylanilino)pyrimidine-4-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-chlorophenyl)-6-methyl-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109336543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).