[2-[hydroxy-(4-methylphenyl)methyl]piperidin-1-yl]-[4-phenyl-2-(2-phenylethylamino)pyrimidin-5-yl]methanone

C32H34N4O2 — CID 91346615

IUPAC[2-[hydroxy-(4-methylphenyl)methyl]piperidin-1-yl]-[4-phenyl-2-(2-phenylethylamino)pyrimidin-5-yl]methanone
SMILESCc1ccc(C(O)C2CCCCN2C(=O)c2cnc(NCCc3ccccc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C32H34N4O2/c1-23-15-17-26(18-16-23)30(37)28-14-8-9-21-36(28)31(38)27-22-34-32(33-20-19-24-10-4-2-5-11-24)35-29(27)25-12-6-3-7-13-25/h2-7,10-13,15-18,22,28,30,37H,8-9,14,19-21H2,1H3,(H,33,34,35)
InChIKeyHGETZUQFRLMMAH-UHFFFAOYSA-N
MW506.65 g/mol
LogP5.83
Rot. Bonds8

About [2-[hydroxy-(4-methylphenyl)methyl]piperidin-1-yl]-[4-phenyl-2-(2-phenylethylamino)pyrimidin-5-yl]methanone

[2-[hydroxy-(4-methylphenyl)methyl]piperidin-1-yl]-[4-phenyl-2-(2-phenylethylamino)pyrimidin-5-yl]methanone (PubChem CID 91346615) has the molecular formula C32H34N4O2 and a molecular weight of 506.65 g/mol. Its IUPAC name is [2-[hydroxy-(4-methylphenyl)methyl]piperidin-1-yl]-[4-phenyl-2-(2-phenylethylamino)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[2-[hydroxy-(4-methylphenyl)methyl]piperidin-1-yl]-[4-phenyl-2-(2-phenylethylamino)pyrimidin-5-yl]methanone
PubChem CID91346615
Molecular FormulaC32H34N4O2
Molecular Weight506.65 g/mol
Exact Mass506.27
IUPAC Name[2-[hydroxy-(4-methylphenyl)methyl]piperidin-1-yl]-[4-phenyl-2-(2-phenylethylamino)pyrimidin-5-yl]methanone
SMILESCc1ccc(C(O)C2CCCCN2C(=O)c2cnc(NCCc3ccccc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C32H34N4O2/c1-23-15-17-26(18-16-23)30(37)28-14-8-9-21-36(28)31(38)27-22-34-32(33-20-19-24-10-4-2-5-11-24)35-29(27)25-12-6-3-7-13-25/h2-7,10-13,15-18,22,28,30,37H,8-9,14,19-21H2,1H3,(H,33,34,35)
InChIKeyHGETZUQFRLMMAH-UHFFFAOYSA-N
XLogP5.83
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[hydroxy-(4-methylphenyl)methyl]piperidin-1-yl]-[4-phenyl-2-(2-phenylethylamino)pyrimidin-5-yl]methanone?
The IUPAC name of [2-[hydroxy-(4-methylphenyl)methyl]piperidin-1-yl]-[4-phenyl-2-(2-phenylethylamino)pyrimidin-5-yl]methanone (CID 91346615) is [2-[hydroxy-(4-methylphenyl)methyl]piperidin-1-yl]-[4-phenyl-2-(2-phenylethylamino)pyrimidin-5-yl]methanone.
What is the SMILES notation for [2-[hydroxy-(4-methylphenyl)methyl]piperidin-1-yl]-[4-phenyl-2-(2-phenylethylamino)pyrimidin-5-yl]methanone?
The canonical SMILES for [2-[hydroxy-(4-methylphenyl)methyl]piperidin-1-yl]-[4-phenyl-2-(2-phenylethylamino)pyrimidin-5-yl]methanone is Cc1ccc(C(O)C2CCCCN2C(=O)c2cnc(NCCc3ccccc3)nc2-c2ccccc2)cc1.
What is the InChIKey of [2-[hydroxy-(4-methylphenyl)methyl]piperidin-1-yl]-[4-phenyl-2-(2-phenylethylamino)pyrimidin-5-yl]methanone?
The InChIKey is HGETZUQFRLMMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O2/c1-23-15-17-26(18-16-23)30(37)28-14-8-9-21-36(28)31(38)27-22-34-32(33-20-19-24-10-4-2-5-11-24)35-29(27)25-12-6-3-7-13-25/h2-7,10-13,15-18,22,28,30,37H,8-9,14,19-21H2,1H3,(H,33,34,35).
What are the key properties of [2-[hydroxy-(4-methylphenyl)methyl]piperidin-1-yl]-[4-phenyl-2-(2-phenylethylamino)pyrimidin-5-yl]methanone?
[2-[hydroxy-(4-methylphenyl)methyl]piperidin-1-yl]-[4-phenyl-2-(2-phenylethylamino)pyrimidin-5-yl]methanone has a molecular weight of 506.65 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[hydroxy-(4-methylphenyl)methyl]piperidin-1-yl]-[4-phenyl-2-(2-phenylethylamino)pyrimidin-5-yl]methanone is sourced from PubChem (CID 91346615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).