N-(3-chloro-4-methylphenyl)-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide

C21H19ClN4O — CID 112852047

IUPACN-(3-chloro-4-methylphenyl)-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
SMILESC=CCNc1cc(C(=O)Nc2ccc(C)c(Cl)c2)nc(-c2ccccc2)n1
InChIInChI=1S/C21H19ClN4O/c1-3-11-23-19-13-18(25-20(26-19)15-7-5-4-6-8-15)21(27)24-16-10-9-14(2)17(22)12-16/h3-10,12-13H,1,11H2,2H3,(H,24,27)(H,23,25,26)
InChIKeyWGKIJJLMYZIYLK-UHFFFAOYSA-N
MW378.86 g/mol
LogP4.96
Rot. Bonds6

About N-(3-chloro-4-methylphenyl)-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide

N-(3-chloro-4-methylphenyl)-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide (PubChem CID 112852047) has the molecular formula C21H19ClN4O and a molecular weight of 378.86 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
PubChem CID112852047
Molecular FormulaC21H19ClN4O
Molecular Weight378.86 g/mol
Exact Mass378.12
IUPAC NameN-(3-chloro-4-methylphenyl)-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
SMILESC=CCNc1cc(C(=O)Nc2ccc(C)c(Cl)c2)nc(-c2ccccc2)n1
InChIInChI=1S/C21H19ClN4O/c1-3-11-23-19-13-18(25-20(26-19)15-7-5-4-6-8-15)21(27)24-16-10-9-14(2)17(22)12-16/h3-10,12-13H,1,11H2,2H3,(H,24,27)(H,23,25,26)
InChIKeyWGKIJJLMYZIYLK-UHFFFAOYSA-N
XLogP4.96
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 54.96
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-fluorophenyl)-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 112852048
N,2-diphenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 112852023
2-phenyl-N-(4-propan-2-yloxyphenyl)-6-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 112852058
2-phenyl-6-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 112852063
N-[(2-chlorophenyl)methyl]-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 112851986
N-butan-2-yl-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 112851959
6-[2-(dimethylamino)ethylamino]-N-(4-methylphenyl)-2-phenylpyrimidine-4-carboxamide
CID 112853626
N-(3,4-difluorophenyl)-6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carboxamide
CID 112853650
N-(4-methylphenyl)-6-(2-methylpropylamino)-2-phenylpyrimidine-4-carboxamide
CID 112852390
N-(3-chloro-4-methylphenyl)-2-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109296032
N-(3,4-dimethylphenyl)-6-(furan-2-ylmethylamino)-2-phenylpyrimidine-4-carboxamide
CID 112853916
2-methyl-N-(4-methylphenyl)-6-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109361248

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide (CID 112852047) is N-(3-chloro-4-methylphenyl)-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide is C=CCNc1cc(C(=O)Nc2ccc(C)c(Cl)c2)nc(-c2ccccc2)n1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide?
The InChIKey is WGKIJJLMYZIYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O/c1-3-11-23-19-13-18(25-20(26-19)15-7-5-4-6-8-15)21(27)24-16-10-9-14(2)17(22)12-16/h3-10,12-13H,1,11H2,2H3,(H,24,27)(H,23,25,26).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide?
N-(3-chloro-4-methylphenyl)-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide has a molecular weight of 378.86 g/mol, XLogP of 4.96, 6 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-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 112852047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).