N-(3-chloro-4-methylphenyl)-2-(pentylamino)pyrimidine-4-carboxamide

C17H21ClN4O — CID 109312009

IUPACN-(3-chloro-4-methylphenyl)-2-(pentylamino)pyrimidine-4-carboxamide
SMILESCCCCCNc1nccc(C(=O)Nc2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C17H21ClN4O/c1-3-4-5-9-19-17-20-10-8-15(22-17)16(23)21-13-7-6-12(2)14(18)11-13/h6-8,10-11H,3-5,9H2,1-2H3,(H,21,23)(H,19,20,22)
InChIKeyZQXXOCBYKCRWOW-UHFFFAOYSA-N
MW332.84 g/mol
LogP4.29
Rot. Bonds7

About N-(3-chloro-4-methylphenyl)-2-(pentylamino)pyrimidine-4-carboxamide

N-(3-chloro-4-methylphenyl)-2-(pentylamino)pyrimidine-4-carboxamide (PubChem CID 109312009) has the molecular formula C17H21ClN4O and a molecular weight of 332.84 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-(pentylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-(pentylamino)pyrimidine-4-carboxamide
PubChem CID109312009
Molecular FormulaC17H21ClN4O
Molecular Weight332.84 g/mol
Exact Mass332.14
IUPAC NameN-(3-chloro-4-methylphenyl)-2-(pentylamino)pyrimidine-4-carboxamide
SMILESCCCCCNc1nccc(C(=O)Nc2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C17H21ClN4O/c1-3-4-5-9-19-17-20-10-8-15(22-17)16(23)21-13-7-6-12(2)14(18)11-13/h6-8,10-11H,3-5,9H2,1-2H3,(H,21,23)(H,19,20,22)
InChIKeyZQXXOCBYKCRWOW-UHFFFAOYSA-N
XLogP4.29
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 ≤ 54.29
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

N-(3-chloro-4-methylphenyl)-2-(propylamino)pyrimidine-4-carboxamide
CID 109294844
2-(3-chloro-4-methylanilino)-N-pentylpyrimidine-4-carboxamide
CID 109312124
N-(4-bromophenyl)-2-(pentylamino)pyrimidine-4-carboxamide
CID 109312014
N-(3-chloro-4-methylphenyl)-5-(pentylamino)pyridine-2-carboxamide
CID 109195857
N-(3-chloro-4-methylphenyl)-2-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109296032
2-(3-chloro-4-methylanilino)-N-(3-chlorophenyl)pyrimidine-4-carboxamide
CID 109316874
N-(3-chloro-4-methylphenyl)-2-(4-ethoxyanilino)pyrimidine-4-carboxamide
CID 109317293
2-(butylamino)-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide
CID 109296454
2-(butylamino)-N-(2,4-dimethylphenyl)pyrimidine-4-carboxamide
CID 109296399
2-(3,4-dichloroanilino)-N-pentylpyrimidine-4-carboxamide
CID 109312180
2-(3-chloro-4-methylanilino)-N-phenylpyrimidine-4-carboxamide
CID 109313532
N-(3-chloro-4-methylphenyl)-2-(3-methoxyanilino)pyrimidine-4-carboxamide
CID 109317290

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-(pentylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-(pentylamino)pyrimidine-4-carboxamide (CID 109312009) is N-(3-chloro-4-methylphenyl)-2-(pentylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-(pentylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-(pentylamino)pyrimidine-4-carboxamide is CCCCCNc1nccc(C(=O)Nc2ccc(C)c(Cl)c2)n1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-(pentylamino)pyrimidine-4-carboxamide?
The InChIKey is ZQXXOCBYKCRWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-3-4-5-9-19-17-20-10-8-15(22-17)16(23)21-13-7-6-12(2)14(18)11-13/h6-8,10-11H,3-5,9H2,1-2H3,(H,21,23)(H,19,20,22).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-(pentylamino)pyrimidine-4-carboxamide?
N-(3-chloro-4-methylphenyl)-2-(pentylamino)pyrimidine-4-carboxamide has a molecular weight of 332.84 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-(pentylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109312009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).