[2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone

C31H30ClFN4O2 — CID 11203589

IUPAC[2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
SMILESCN(Cc1ccccc1)c1ncc(C(=O)N2CCCCC2C(O)c2ccc(F)c(Cl)c2)c(-c2ccccc2)n1
InChIInChI=1S/C31H30ClFN4O2/c1-36(20-21-10-4-2-5-11-21)31-34-19-24(28(35-31)22-12-6-3-7-13-22)30(39)37-17-9-8-14-27(37)29(38)23-15-16-26(33)25(32)18-23/h2-7,10-13,15-16,18-19,27,29,38H,8-9,14,17,20H2,1H3
InChIKeyZSNOQYPFKFVMQQ-UHFFFAOYSA-N
MW545.06 g/mol
LogP6.30
Rot. Bonds7

About [2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone

[2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone (PubChem CID 11203589) has the molecular formula C31H30ClFN4O2 and a molecular weight of 545.06 g/mol. Its IUPAC name is [2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
PubChem CID11203589
Molecular FormulaC31H30ClFN4O2
Molecular Weight545.06 g/mol
Exact Mass544.20
IUPAC Name[2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
SMILESCN(Cc1ccccc1)c1ncc(C(=O)N2CCCCC2C(O)c2ccc(F)c(Cl)c2)c(-c2ccccc2)n1
InChIInChI=1S/C31H30ClFN4O2/c1-36(20-21-10-4-2-5-11-21)31-34-19-24(28(35-31)22-12-6-3-7-13-22)30(39)37-17-9-8-14-27(37)29(38)23-15-16-26(33)25(32)18-23/h2-7,10-13,15-16,18-19,27,29,38H,8-9,14,17,20H2,1H3
InChIKeyZSNOQYPFKFVMQQ-UHFFFAOYSA-N
XLogP6.30
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.06
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-{[2-(4-Fluorophenyl)morpholin-4-yl]carbonyl}-4-phenylpyrimidin-2-amine
CID 56875070
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
4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methyl-1H-pyrrole-2-carboxamide
CID 10140634
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]benzamide
CID 10365312
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]benzamide
CID 10433615
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]benzamide
CID 10435462
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-(cyclopropylamino)-5-fluoropyrimidin-4-yl]benzamide
CID 10477584
[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]-N-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-phenylpyrimidine-5-carboxamide
CID 11282815
[2-[(3-Chloro-4-fluorophenyl)methylamino]-4-phenylpyrimidin-5-yl]-[2-[hydroxy(thiophen-3-yl)methyl]piperidin-1-yl]methanone
CID 11284065

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone?
The IUPAC name of [2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone (CID 11203589) is [2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone.
What is the SMILES notation for [2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone?
The canonical SMILES for [2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone is CN(Cc1ccccc1)c1ncc(C(=O)N2CCCCC2C(O)c2ccc(F)c(Cl)c2)c(-c2ccccc2)n1.
What is the InChIKey of [2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone?
The InChIKey is ZSNOQYPFKFVMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN4O2/c1-36(20-21-10-4-2-5-11-21)31-34-19-24(28(35-31)22-12-6-3-7-13-22)30(39)37-17-9-8-14-27(37)29(38)23-15-16-26(33)25(32)18-23/h2-7,10-13,15-16,18-19,27,29,38H,8-9,14,17,20H2,1H3.
What are the key properties of [2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone?
[2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone has a molecular weight of 545.06 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 11203589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).