[2-[(4-chlorophenyl)methyl-methylamino]-4-phenylpyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone

C31H31ClN4O2 — CID 11214672

IUPAC[2-[(4-chlorophenyl)methyl-methylamino]-4-phenylpyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone
SMILESCN(Cc1ccc(Cl)cc1)c1ncc(C(=O)N2CCCCC2C(O)c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C31H31ClN4O2/c1-35(21-22-15-17-25(32)18-16-22)31-33-20-26(28(34-31)23-10-4-2-5-11-23)30(38)36-19-9-8-14-27(36)29(37)24-12-6-3-7-13-24/h2-7,10-13,15-18,20,27,29,37H,8-9,14,19,21H2,1H3
InChIKeyZQMDIPWAXABJSG-UHFFFAOYSA-N
MW527.07 g/mol
LogP6.16
Rot. Bonds7

About [2-[(4-chlorophenyl)methyl-methylamino]-4-phenylpyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone

[2-[(4-chlorophenyl)methyl-methylamino]-4-phenylpyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone (PubChem CID 11214672) has the molecular formula C31H31ClN4O2 and a molecular weight of 527.07 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methyl-methylamino]-4-phenylpyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methyl-methylamino]-4-phenylpyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone
PubChem CID11214672
Molecular FormulaC31H31ClN4O2
Molecular Weight527.07 g/mol
Exact Mass526.21
IUPAC Name[2-[(4-chlorophenyl)methyl-methylamino]-4-phenylpyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone
SMILESCN(Cc1ccc(Cl)cc1)c1ncc(C(=O)N2CCCCC2C(O)c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C31H31ClN4O2/c1-35(21-22-15-17-25(32)18-16-22)31-33-20-26(28(34-31)23-10-4-2-5-11-23)30(38)36-19-9-8-14-27(36)29(37)24-12-6-3-7-13-24/h2-7,10-13,15-18,20,27,29,37H,8-9,14,19,21H2,1H3
InChIKeyZQMDIPWAXABJSG-UHFFFAOYSA-N
XLogP6.16
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.07
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]pyrimidine-5-carboxamide
CID 25174305
N-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-4-phenylpyrimidine-5-carboxamide
CID 124286455
(2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 125175771
N-[(2R)-2-(4-chlorophenyl)-2-hydroxybutyl]-4-cyclopropylpyrimidine-5-carboxamide
CID 164635574
[2-[(4-Fluorophenyl)methyl-methylamino]-4-phenylpyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone
CID 11179766
2-[benzyl(methyl)amino]-N-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-(2-fluorophenyl)-N-methylpyrimidine-5-carboxamide
CID 11191354
[2-[Benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
CID 11203589
2-[benzyl(methyl)amino]-N-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-phenylpyrimidine-5-carboxamide
CID 11282815
2-[benzyl(methyl)amino]-N-[3-(3-fluorophenyl)-3-hydroxypropyl]-4-phenylpyrimidine-5-carboxamide
CID 11305926
[2-[Benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(2-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
CID 11318199
[2-[Benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3,4-difluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
CID 11409946
[2-[Benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
CID 11420849

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methyl-methylamino]-4-phenylpyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone?
The IUPAC name of [2-[(4-chlorophenyl)methyl-methylamino]-4-phenylpyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone (CID 11214672) is [2-[(4-chlorophenyl)methyl-methylamino]-4-phenylpyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [2-[(4-chlorophenyl)methyl-methylamino]-4-phenylpyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone?
The canonical SMILES for [2-[(4-chlorophenyl)methyl-methylamino]-4-phenylpyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone is CN(Cc1ccc(Cl)cc1)c1ncc(C(=O)N2CCCCC2C(O)c2ccccc2)c(-c2ccccc2)n1.
What is the InChIKey of [2-[(4-chlorophenyl)methyl-methylamino]-4-phenylpyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone?
The InChIKey is ZQMDIPWAXABJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN4O2/c1-35(21-22-15-17-25(32)18-16-22)31-33-20-26(28(34-31)23-10-4-2-5-11-23)30(38)36-19-9-8-14-27(36)29(37)24-12-6-3-7-13-24/h2-7,10-13,15-18,20,27,29,37H,8-9,14,19,21H2,1H3.
What are the key properties of [2-[(4-chlorophenyl)methyl-methylamino]-4-phenylpyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone?
[2-[(4-chlorophenyl)methyl-methylamino]-4-phenylpyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone has a molecular weight of 527.07 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methyl-methylamino]-4-phenylpyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 11214672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).