N-(3-chloro-4-methylphenyl)-2-(prop-2-enylamino)pyrimidine-4-carboxamide

C15H15ClN4O — CID 109296032

IUPACN-(3-chloro-4-methylphenyl)-2-(prop-2-enylamino)pyrimidine-4-carboxamide
SMILESC=CCNc1nccc(C(=O)Nc2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C15H15ClN4O/c1-3-7-17-15-18-8-6-13(20-15)14(21)19-11-5-4-10(2)12(16)9-11/h3-6,8-9H,1,7H2,2H3,(H,19,21)(H,17,18,20)
InChIKeyZVZHKXMAXQRFIH-UHFFFAOYSA-N
MW302.77 g/mol
LogP3.29
Rot. Bonds5

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

N-(3-chloro-4-methylphenyl)-2-(prop-2-enylamino)pyrimidine-4-carboxamide (PubChem CID 109296032) has the molecular formula C15H15ClN4O and a molecular weight of 302.77 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-(prop-2-enylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-(prop-2-enylamino)pyrimidine-4-carboxamide
PubChem CID109296032
Molecular FormulaC15H15ClN4O
Molecular Weight302.77 g/mol
Exact Mass302.09
IUPAC NameN-(3-chloro-4-methylphenyl)-2-(prop-2-enylamino)pyrimidine-4-carboxamide
SMILESC=CCNc1nccc(C(=O)Nc2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C15H15ClN4O/c1-3-7-17-15-18-8-6-13(20-15)14(21)19-11-5-4-10(2)12(16)9-11/h3-6,8-9H,1,7H2,2H3,(H,19,21)(H,17,18,20)
InChIKeyZVZHKXMAXQRFIH-UHFFFAOYSA-N
XLogP3.29
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.77
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-(propylamino)pyrimidine-4-carboxamide
CID 109294844
N-(3-chloro-4-methylphenyl)-2-(pentylamino)pyrimidine-4-carboxamide
CID 109312009
2-(3-chloro-4-methylanilino)-N-phenylpyrimidine-4-carboxamide
CID 109313532
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
N-(3,4-dimethylphenyl)-6-methyl-2-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109320128
N-prop-2-enyl-2-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109295911
N-(3-chloro-4-methylphenyl)-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 112852047
N-(3-chloro-4-methylphenyl)-2-(3-methoxyanilino)pyrimidine-4-carboxamide
CID 109317290
N-[2-(2,4-dichlorophenyl)ethyl]-2-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109295997
N-(3-chloro-4-methylphenyl)-2-(2-methoxyanilino)pyrimidine-4-carboxamide
CID 109317289
2-(benzylamino)-N-(3,4-dichlorophenyl)pyrimidine-4-carboxamide
CID 109303727

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-(prop-2-enylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-(prop-2-enylamino)pyrimidine-4-carboxamide (CID 109296032) is N-(3-chloro-4-methylphenyl)-2-(prop-2-enylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-(prop-2-enylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-(prop-2-enylamino)pyrimidine-4-carboxamide is C=CCNc1nccc(C(=O)Nc2ccc(C)c(Cl)c2)n1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-(prop-2-enylamino)pyrimidine-4-carboxamide?
The InChIKey is ZVZHKXMAXQRFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O/c1-3-7-17-15-18-8-6-13(20-15)14(21)19-11-5-4-10(2)12(16)9-11/h3-6,8-9H,1,7H2,2H3,(H,19,21)(H,17,18,20).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-(prop-2-enylamino)pyrimidine-4-carboxamide?
N-(3-chloro-4-methylphenyl)-2-(prop-2-enylamino)pyrimidine-4-carboxamide has a molecular weight of 302.77 g/mol, XLogP of 3.29, 5 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-(prop-2-enylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109296032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).