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

C31H31FN4O2 — CID 11420849

IUPAC[2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
SMILESCN(Cc1ccccc1)c1ncc(C(=O)N2CCCCC2C(O)c2cccc(F)c2)c(-c2ccccc2)n1
InChIInChI=1S/C31H31FN4O2/c1-35(21-22-11-4-2-5-12-22)31-33-20-26(28(34-31)23-13-6-3-7-14-23)30(38)36-18-9-8-17-27(36)29(37)24-15-10-16-25(32)19-24/h2-7,10-16,19-20,27,29,37H,8-9,17-18,21H2,1H3
InChIKeyBXLOOGQHNJISKA-UHFFFAOYSA-N
MW510.61 g/mol
LogP5.65
Rot. Bonds7

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

[2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone (PubChem CID 11420849) has the molecular formula C31H31FN4O2 and a molecular weight of 510.61 g/mol. Its IUPAC name is [2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
PubChem CID11420849
Molecular FormulaC31H31FN4O2
Molecular Weight510.61 g/mol
Exact Mass510.24
IUPAC Name[2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
SMILESCN(Cc1ccccc1)c1ncc(C(=O)N2CCCCC2C(O)c2cccc(F)c2)c(-c2ccccc2)n1
InChIInChI=1S/C31H31FN4O2/c1-35(21-22-11-4-2-5-12-22)31-33-20-26(28(34-31)23-13-6-3-7-14-23)30(38)36-18-9-8-17-27(36)29(37)24-15-10-16-25(32)19-24/h2-7,10-16,19-20,27,29,37H,8-9,17-18,21H2,1H3
InChIKeyBXLOOGQHNJISKA-UHFFFAOYSA-N
XLogP5.65
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.61
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-fluoro-4-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
CID 163385559
[4-fluoro-4-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
CID 163385981
US10239838, Example 32
CID 121413896
N-ethyl-N-(2-((4-(2-hydroxypropan-2-yl)pyrimidin-2-yl)(methyl)amino)ethyl)-2-phenylnicotinamide
CID 121416811
2-(4-Methylpiperazin-1-yl)-4-phenylpyrimidine-5-carboxylic acid
CID 21712486
2-(2,2-Diphenylethyl)-4-[(4-methyl-5-pyrimidinyl)carbonyl]morpholine
CID 56881287
5-{[2-(4-Fluorophenyl)morpholin-4-yl]carbonyl}-4-phenylpyrimidin-2-amine
CID 56875070
3-[(3R)-1-(2-amino-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid
CID 97205197
N-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-4-phenylpyrimidine-5-carboxamide
CID 124286455
9-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-pyrimidin-4-yl-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 9947374
4-[5-fluoro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 10047156
4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 10250028

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone?
The IUPAC name of [2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone (CID 11420849) is [2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone.
What is the SMILES notation for [2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone?
The canonical SMILES for [2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone is CN(Cc1ccccc1)c1ncc(C(=O)N2CCCCC2C(O)c2cccc(F)c2)c(-c2ccccc2)n1.
What is the InChIKey of [2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone?
The InChIKey is BXLOOGQHNJISKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O2/c1-35(21-22-11-4-2-5-12-22)31-33-20-26(28(34-31)23-13-6-3-7-14-23)30(38)36-18-9-8-17-27(36)29(37)24-15-10-16-25(32)19-24/h2-7,10-16,19-20,27,29,37H,8-9,17-18,21H2,1H3.
What are the key properties of [2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone?
[2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone has a molecular weight of 510.61 g/mol, XLogP of 5.65, 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-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 11420849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).