2-[benzyl(methyl)amino]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-4-(2-fluorophenyl)pyrimidine-5-carboxamide

C28H26ClFN4O2 — CID 67013149

IUPAC2-[benzyl(methyl)amino]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-4-(2-fluorophenyl)pyrimidine-5-carboxamide
SMILESCN(Cc1ccccc1)c1ncc(C(=O)NCCC(O)c2ccc(Cl)cc2)c(-c2ccccc2F)n1
InChIInChI=1S/C28H26ClFN4O2/c1-34(18-19-7-3-2-4-8-19)28-32-17-23(26(33-28)22-9-5-6-10-24(22)30)27(36)31-16-15-25(35)20-11-13-21(29)14-12-20/h2-14,17,25,35H,15-16,18H2,1H3,(H,31,36)
InChIKeyZBYOLIDQGYAVMN-UHFFFAOYSA-N
MW504.99 g/mol
LogP5.43
Rot. Bonds9

About 2-[benzyl(methyl)amino]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-4-(2-fluorophenyl)pyrimidine-5-carboxamide

2-[benzyl(methyl)amino]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-4-(2-fluorophenyl)pyrimidine-5-carboxamide (PubChem CID 67013149) has the molecular formula C28H26ClFN4O2 and a molecular weight of 504.99 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-4-(2-fluorophenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-4-(2-fluorophenyl)pyrimidine-5-carboxamide
PubChem CID67013149
Molecular FormulaC28H26ClFN4O2
Molecular Weight504.99 g/mol
Exact Mass504.17
IUPAC Name2-[benzyl(methyl)amino]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-4-(2-fluorophenyl)pyrimidine-5-carboxamide
SMILESCN(Cc1ccccc1)c1ncc(C(=O)NCCC(O)c2ccc(Cl)cc2)c(-c2ccccc2F)n1
InChIInChI=1S/C28H26ClFN4O2/c1-34(18-19-7-3-2-4-8-19)28-32-17-23(26(33-28)22-9-5-6-10-24(22)30)27(36)31-16-15-25(35)20-11-13-21(29)14-12-20/h2-14,17,25,35H,15-16,18H2,1H3,(H,31,36)
InChIKeyZBYOLIDQGYAVMN-UHFFFAOYSA-N
XLogP5.43
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.99
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[benzyl(methyl)amino]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-4-(2-fluorophenyl)pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Type II inhibitor, 12
CID 53348084
Type II inhibitor, 13
CID 53348085
1-[1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 84973097
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one
CID 89794964
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-4-methoxybutan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one
CID 89794970
6-(2,6-Dichloro-3-hydroxymethyl-phenyl)-8-methyl-2-phenylamino-8H-pyrido[2,3-d]pyrimidin-7-one
CID 44390951
N-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]pyrimidine-5-carboxamide
CID 25174305
US8609678, 2-(4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl)-N-(7-(hydroxyamino)-7-oxoheptyl)pyrimidine-5-carboxamide [181]
CID 87356303
4-chloro-N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide
CID 118307633
3-[[4-[1-[5-(4-Chlorophenyl)pyrimidin-2-yl]oxypentyl]benzoyl]amino]propanoic acid
CID 145979551
N-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-4-phenylpyrimidine-5-carboxamide
CID 124286455
N-[(2R)-2-(4-chlorophenyl)-2-hydroxybutyl]-4-cyclopropylpyrimidine-5-carboxamide
CID 164635574

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-4-(2-fluorophenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[benzyl(methyl)amino]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-4-(2-fluorophenyl)pyrimidine-5-carboxamide (CID 67013149) is 2-[benzyl(methyl)amino]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-4-(2-fluorophenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[benzyl(methyl)amino]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-4-(2-fluorophenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[benzyl(methyl)amino]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-4-(2-fluorophenyl)pyrimidine-5-carboxamide is CN(Cc1ccccc1)c1ncc(C(=O)NCCC(O)c2ccc(Cl)cc2)c(-c2ccccc2F)n1.
What is the InChIKey of 2-[benzyl(methyl)amino]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-4-(2-fluorophenyl)pyrimidine-5-carboxamide?
The InChIKey is ZBYOLIDQGYAVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN4O2/c1-34(18-19-7-3-2-4-8-19)28-32-17-23(26(33-28)22-9-5-6-10-24(22)30)27(36)31-16-15-25(35)20-11-13-21(29)14-12-20/h2-14,17,25,35H,15-16,18H2,1H3,(H,31,36).
What are the key properties of 2-[benzyl(methyl)amino]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-4-(2-fluorophenyl)pyrimidine-5-carboxamide?
2-[benzyl(methyl)amino]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-4-(2-fluorophenyl)pyrimidine-5-carboxamide has a molecular weight of 504.99 g/mol, XLogP of 5.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-4-(2-fluorophenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 67013149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).