2-(3-chloro-4-methylanilino)-N-pentylpyrimidine-4-carboxamide

C17H21ClN4O — CID 109312124

IUPAC2-(3-chloro-4-methylanilino)-N-pentylpyrimidine-4-carboxamide
SMILESCCCCCNC(=O)c1ccnc(Nc2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C17H21ClN4O/c1-3-4-5-9-19-16(23)15-8-10-20-17(22-15)21-13-7-6-12(2)14(18)11-13/h6-8,10-11H,3-5,9H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeyLESMADJMJPQWCO-UHFFFAOYSA-N
MW332.84 g/mol
LogP4.10
Rot. Bonds7

About 2-(3-chloro-4-methylanilino)-N-pentylpyrimidine-4-carboxamide

2-(3-chloro-4-methylanilino)-N-pentylpyrimidine-4-carboxamide (PubChem CID 109312124) has the molecular formula C17H21ClN4O and a molecular weight of 332.84 g/mol. Its IUPAC name is 2-(3-chloro-4-methylanilino)-N-pentylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-4-methylanilino)-N-pentylpyrimidine-4-carboxamide
PubChem CID109312124
Molecular FormulaC17H21ClN4O
Molecular Weight332.84 g/mol
Exact Mass332.14
IUPAC Name2-(3-chloro-4-methylanilino)-N-pentylpyrimidine-4-carboxamide
SMILESCCCCCNC(=O)c1ccnc(Nc2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C17H21ClN4O/c1-3-4-5-9-19-16(23)15-8-10-20-17(22-15)21-13-7-6-12(2)14(18)11-13/h6-8,10-11H,3-5,9H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeyLESMADJMJPQWCO-UHFFFAOYSA-N
XLogP4.10
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 54.10
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-(3,4-dichloroanilino)-N-pentylpyrimidine-4-carboxamide
CID 109312180
2-(4-chloroanilino)-N-pentylpyrimidine-4-carboxamide
CID 109312120
2-(3,4-dichloroanilino)-N-propylpyrimidine-4-carboxamide
CID 109295101
2-(4-methylanilino)-N-pentylpyrimidine-4-carboxamide
CID 109312095
N-(3-chloro-4-methylphenyl)-2-(pentylamino)pyrimidine-4-carboxamide
CID 109312009
2-(4-chloro-2-methylanilino)-N-pentylpyrimidine-4-carboxamide
CID 109312123
2-(3-chloro-4-methylanilino)-N,N-dipropylpyrimidine-4-carboxamide
CID 109313014
2-(3-chloro-4-methylanilino)-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109304118
2-(3-chloro-4-methylanilino)-N-(3-chlorophenyl)pyrimidine-4-carboxamide
CID 109316874
2-(3-chloro-4-methylanilino)-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
CID 109307099
2-(3-chloro-4-methylanilino)-N-phenylpyrimidine-4-carboxamide
CID 109313532
2-(3,5-dimethoxyanilino)-N-hexylpyrimidine-4-carboxamide
CID 143493343

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylanilino)-N-pentylpyrimidine-4-carboxamide?
The IUPAC name of 2-(3-chloro-4-methylanilino)-N-pentylpyrimidine-4-carboxamide (CID 109312124) is 2-(3-chloro-4-methylanilino)-N-pentylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(3-chloro-4-methylanilino)-N-pentylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(3-chloro-4-methylanilino)-N-pentylpyrimidine-4-carboxamide is CCCCCNC(=O)c1ccnc(Nc2ccc(C)c(Cl)c2)n1.
What is the InChIKey of 2-(3-chloro-4-methylanilino)-N-pentylpyrimidine-4-carboxamide?
The InChIKey is LESMADJMJPQWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-3-4-5-9-19-16(23)15-8-10-20-17(22-15)21-13-7-6-12(2)14(18)11-13/h6-8,10-11H,3-5,9H2,1-2H3,(H,19,23)(H,20,21,22).
What are the key properties of 2-(3-chloro-4-methylanilino)-N-pentylpyrimidine-4-carboxamide?
2-(3-chloro-4-methylanilino)-N-pentylpyrimidine-4-carboxamide has a molecular weight of 332.84 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylanilino)-N-pentylpyrimidine-4-carboxamide is sourced from PubChem (CID 109312124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).