N-butyl-2-(4-chloro-2-methylanilino)-6-methylpyrimidine-4-carboxamide

C17H21ClN4O — CID 109320721

IUPACN-butyl-2-(4-chloro-2-methylanilino)-6-methylpyrimidine-4-carboxamide
SMILESCCCCNC(=O)c1cc(C)nc(Nc2ccc(Cl)cc2C)n1
InChIInChI=1S/C17H21ClN4O/c1-4-5-8-19-16(23)15-10-12(3)20-17(22-15)21-14-7-6-13(18)9-11(14)2/h6-7,9-10H,4-5,8H2,1-3H3,(H,19,23)(H,20,21,22)
InChIKeyKNTAGXHRWZWWRJ-UHFFFAOYSA-N
MW332.84 g/mol
LogP4.02
Rot. Bonds6

About N-butyl-2-(4-chloro-2-methylanilino)-6-methylpyrimidine-4-carboxamide

N-butyl-2-(4-chloro-2-methylanilino)-6-methylpyrimidine-4-carboxamide (PubChem CID 109320721) has the molecular formula C17H21ClN4O and a molecular weight of 332.84 g/mol. Its IUPAC name is N-butyl-2-(4-chloro-2-methylanilino)-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-2-(4-chloro-2-methylanilino)-6-methylpyrimidine-4-carboxamide
PubChem CID109320721
Molecular FormulaC17H21ClN4O
Molecular Weight332.84 g/mol
Exact Mass332.14
IUPAC NameN-butyl-2-(4-chloro-2-methylanilino)-6-methylpyrimidine-4-carboxamide
SMILESCCCCNC(=O)c1cc(C)nc(Nc2ccc(Cl)cc2C)n1
InChIInChI=1S/C17H21ClN4O/c1-4-5-8-19-16(23)15-10-12(3)20-17(22-15)21-14-7-6-13(18)9-11(14)2/h6-7,9-10H,4-5,8H2,1-3H3,(H,19,23)(H,20,21,22)
InChIKeyKNTAGXHRWZWWRJ-UHFFFAOYSA-N
XLogP4.02
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-2-methylanilino)-N-pentylpyrimidine-4-carboxamide
CID 109312123
6-methyl-2-(2-methylanilino)-N-pentylpyrimidine-4-carboxamide
CID 109333426
N-butyl-2-(3-chloro-2-methylanilino)-6-methylpyrimidine-4-carboxamide
CID 109320719
N-butyl-2-(3,4-dichloroanilino)-6-methylpyrimidine-4-carboxamide
CID 109320778
2-(4-chloro-2-methylanilino)-N-propylpyrimidine-4-carboxamide
CID 109295042
2-(4-chloro-2-methoxy-5-methylanilino)-6-methyl-N-pentylpyrimidine-4-carboxamide
CID 109333515
6-(4-chloro-2-methylanilino)-2-methyl-N-propylpyrimidine-4-carboxamide
CID 109360296
N-(3-acetylphenyl)-2-(4-chloro-2-methylanilino)-6-methylpyrimidine-4-carboxamide
CID 109337269
2-(2,5-dichloroanilino)-6-methyl-N-(3-methylbutyl)pyrimidine-4-carboxamide
CID 109333289
2-(5-chloro-2-methylanilino)-6-methyl-N,N-dipropylpyrimidine-4-carboxamide
CID 109334233
2-(3,5-dichloroanilino)-6-methyl-N-propylpyrimidine-4-carboxamide
CID 109319236
N-butyl-2-(2,4-dichloroanilino)-N,6-dimethylpyrimidine-4-carboxamide
CID 109333730

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(4-chloro-2-methylanilino)-6-methylpyrimidine-4-carboxamide?
The IUPAC name of N-butyl-2-(4-chloro-2-methylanilino)-6-methylpyrimidine-4-carboxamide (CID 109320721) is N-butyl-2-(4-chloro-2-methylanilino)-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-butyl-2-(4-chloro-2-methylanilino)-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-butyl-2-(4-chloro-2-methylanilino)-6-methylpyrimidine-4-carboxamide is CCCCNC(=O)c1cc(C)nc(Nc2ccc(Cl)cc2C)n1.
What is the InChIKey of N-butyl-2-(4-chloro-2-methylanilino)-6-methylpyrimidine-4-carboxamide?
The InChIKey is KNTAGXHRWZWWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-4-5-8-19-16(23)15-10-12(3)20-17(22-15)21-14-7-6-13(18)9-11(14)2/h6-7,9-10H,4-5,8H2,1-3H3,(H,19,23)(H,20,21,22).
What are the key properties of N-butyl-2-(4-chloro-2-methylanilino)-6-methylpyrimidine-4-carboxamide?
N-butyl-2-(4-chloro-2-methylanilino)-6-methylpyrimidine-4-carboxamide has a molecular weight of 332.84 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(4-chloro-2-methylanilino)-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109320721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).