N-[(2-chlorophenyl)methyl]-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide

C21H19ClN4O — CID 112851986

IUPACN-[(2-chlorophenyl)methyl]-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
SMILESC=CCNc1cc(C(=O)NCc2ccccc2Cl)nc(-c2ccccc2)n1
InChIInChI=1S/C21H19ClN4O/c1-2-12-23-19-13-18(25-20(26-19)15-8-4-3-5-9-15)21(27)24-14-16-10-6-7-11-17(16)22/h2-11,13H,1,12,14H2,(H,24,27)(H,23,25,26)
InChIKeyOMYIECAPBPCVPV-UHFFFAOYSA-N
MW378.86 g/mol
LogP4.32
Rot. Bonds7

About N-[(2-chlorophenyl)methyl]-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide

N-[(2-chlorophenyl)methyl]-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide (PubChem CID 112851986) has the molecular formula C21H19ClN4O and a molecular weight of 378.86 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
PubChem CID112851986
Molecular FormulaC21H19ClN4O
Molecular Weight378.86 g/mol
Exact Mass378.12
IUPAC NameN-[(2-chlorophenyl)methyl]-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
SMILESC=CCNc1cc(C(=O)NCc2ccccc2Cl)nc(-c2ccccc2)n1
InChIInChI=1S/C21H19ClN4O/c1-2-12-23-19-13-18(25-20(26-19)15-8-4-3-5-9-15)21(27)24-14-16-10-6-7-11-17(16)22/h2-11,13H,1,12,14H2,(H,24,27)(H,23,25,26)
InChIKeyOMYIECAPBPCVPV-UHFFFAOYSA-N
XLogP4.32
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 54.32
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,2-diphenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 112852023
N-(3-chloro-4-methylphenyl)-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 112852047
N-(3-chloro-4-fluorophenyl)-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 112852048
N-butan-2-yl-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 112851959
6-[3-(dimethylamino)propylamino]-2-phenyl-N-prop-2-enylpyrimidine-4-carboxamide
CID 112852103
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
6-(tert-butylamino)-N-[(2-fluorophenyl)methyl]-2-phenylpyrimidine-4-carboxamide
CID 112854020
N-[(2-chlorophenyl)methyl]-6-[2-(dimethylamino)ethylamino]-2-methylpyrimidine-4-carboxamide
CID 109366003
6-(4-acetylanilino)-2-phenyl-N-prop-2-enylpyrimidine-4-carboxamide
CID 112852193
6-[(2-chlorophenyl)methylamino]-N-prop-2-enylpyridazine-3-carboxamide
CID 109110410
N-[(4-chlorophenyl)methyl]-6-(2-methoxyethylamino)-2-phenylpyrimidine-4-carboxamide
CID 112853114

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide (CID 112851986) is N-[(2-chlorophenyl)methyl]-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide is C=CCNc1cc(C(=O)NCc2ccccc2Cl)nc(-c2ccccc2)n1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide?
The InChIKey is OMYIECAPBPCVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O/c1-2-12-23-19-13-18(25-20(26-19)15-8-4-3-5-9-15)21(27)24-14-16-10-6-7-11-17(16)22/h2-11,13H,1,12,14H2,(H,24,27)(H,23,25,26).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide?
N-[(2-chlorophenyl)methyl]-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide has a molecular weight of 378.86 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 112851986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).