[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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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).