2-(4-chloroanilino)-N-pentylpyrimidine-4-carboxamide

C16H19ClN4O — CID 109312120

IUPAC2-(4-chloroanilino)-N-pentylpyrimidine-4-carboxamide
SMILESCCCCCNC(=O)c1ccnc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H19ClN4O/c1-2-3-4-10-18-15(22)14-9-11-19-16(21-14)20-13-7-5-12(17)6-8-13/h5-9,11H,2-4,10H2,1H3,(H,18,22)(H,19,20,21)
InChIKeyJKHXWSKXGYPEJK-UHFFFAOYSA-N
MW318.81 g/mol
LogP3.79
Rot. Bonds7

About 2-(4-chloroanilino)-N-pentylpyrimidine-4-carboxamide

2-(4-chloroanilino)-N-pentylpyrimidine-4-carboxamide (PubChem CID 109312120) has the molecular formula C16H19ClN4O and a molecular weight of 318.81 g/mol. Its IUPAC name is 2-(4-chloroanilino)-N-pentylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(4-chloroanilino)-N-pentylpyrimidine-4-carboxamide
PubChem CID109312120
Molecular FormulaC16H19ClN4O
Molecular Weight318.81 g/mol
Exact Mass318.12
IUPAC Name2-(4-chloroanilino)-N-pentylpyrimidine-4-carboxamide
SMILESCCCCCNC(=O)c1ccnc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H19ClN4O/c1-2-3-4-10-18-15(22)14-9-11-19-16(21-14)20-13-7-5-12(17)6-8-13/h5-9,11H,2-4,10H2,1H3,(H,18,22)(H,19,20,21)
InChIKeyJKHXWSKXGYPEJK-UHFFFAOYSA-N
XLogP3.79
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 53.79
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-chloroanilino)-N-propylpyrimidine-4-carboxamide
CID 109295039
2-(4-methylanilino)-N-pentylpyrimidine-4-carboxamide
CID 109312095
2-(3,4-dichloroanilino)-N-pentylpyrimidine-4-carboxamide
CID 109312180
2-(3-chloro-4-methylanilino)-N-pentylpyrimidine-4-carboxamide
CID 109312124
2-(4-chloro-2-methylanilino)-N-pentylpyrimidine-4-carboxamide
CID 109312123
2-[4-chloro-2-(trifluoromethyl)anilino]-N-pentylpyrimidine-4-carboxamide
CID 109312178
2-(3,5-dimethoxyanilino)-N-hexylpyrimidine-4-carboxamide
CID 143493343
2-(3,4-dichloroanilino)-N-propylpyrimidine-4-carboxamide
CID 109295101
N-[(4-chlorophenyl)methyl]-2-(pentylamino)pyrimidine-4-carboxamide
CID 109306058
N-butyl-2-(2,6-difluoroanilino)pyrimidine-4-carboxamide
CID 109296690
N-butyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-4-carboxamide
CID 109296654
2-(3-chloroanilino)-N-[2-(4-chlorophenyl)ethyl]pyrimidine-4-carboxamide
CID 109309818

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-N-pentylpyrimidine-4-carboxamide?
The IUPAC name of 2-(4-chloroanilino)-N-pentylpyrimidine-4-carboxamide (CID 109312120) is 2-(4-chloroanilino)-N-pentylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(4-chloroanilino)-N-pentylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(4-chloroanilino)-N-pentylpyrimidine-4-carboxamide is CCCCCNC(=O)c1ccnc(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-(4-chloroanilino)-N-pentylpyrimidine-4-carboxamide?
The InChIKey is JKHXWSKXGYPEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O/c1-2-3-4-10-18-15(22)14-9-11-19-16(21-14)20-13-7-5-12(17)6-8-13/h5-9,11H,2-4,10H2,1H3,(H,18,22)(H,19,20,21).
What are the key properties of 2-(4-chloroanilino)-N-pentylpyrimidine-4-carboxamide?
2-(4-chloroanilino)-N-pentylpyrimidine-4-carboxamide has a molecular weight of 318.81 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-N-pentylpyrimidine-4-carboxamide is sourced from PubChem (CID 109312120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).