[5-(2-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone

C32H29N5O2 — CID 54580265

IUPAC[5-(2-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone
SMILESCOc1ccccc1-c1cnc(C(=O)N2CCN(c3cnc4ccccc4c3)CC2)nc1-c1ccc(C)cc1
InChIInChI=1S/C32H29N5O2/c1-22-11-13-23(14-12-22)30-27(26-8-4-6-10-29(26)39-2)21-34-31(35-30)32(38)37-17-15-36(16-18-37)25-19-24-7-3-5-9-28(24)33-20-25/h3-14,19-21H,15-18H2,1-2H3
InChIKeyXWGPVFQBTWGONI-UHFFFAOYSA-N
MW515.62 g/mol
LogP5.64
Rot. Bonds5

About [5-(2-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone

[5-(2-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone (PubChem CID 54580265) has the molecular formula C32H29N5O2 and a molecular weight of 515.62 g/mol. Its IUPAC name is [5-(2-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-(2-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone
PubChem CID54580265
Molecular FormulaC32H29N5O2
Molecular Weight515.62 g/mol
Exact Mass515.23
IUPAC Name[5-(2-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone
SMILESCOc1ccccc1-c1cnc(C(=O)N2CCN(c3cnc4ccccc4c3)CC2)nc1-c1ccc(C)cc1
InChIInChI=1S/C32H29N5O2/c1-22-11-13-23(14-12-22)30-27(26-8-4-6-10-29(26)39-2)21-34-31(35-30)32(38)37-17-15-36(16-18-37)25-19-24-7-3-5-9-28(24)33-20-25/h3-14,19-21H,15-18H2,1-2H3
InChIKeyXWGPVFQBTWGONI-UHFFFAOYSA-N
XLogP5.64
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.62
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(2-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
The IUPAC name of [5-(2-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone (CID 54580265) is [5-(2-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-(2-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
The canonical SMILES for [5-(2-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone is COc1ccccc1-c1cnc(C(=O)N2CCN(c3cnc4ccccc4c3)CC2)nc1-c1ccc(C)cc1.
What is the InChIKey of [5-(2-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
The InChIKey is XWGPVFQBTWGONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O2/c1-22-11-13-23(14-12-22)30-27(26-8-4-6-10-29(26)39-2)21-34-31(35-30)32(38)37-17-15-36(16-18-37)25-19-24-7-3-5-9-28(24)33-20-25/h3-14,19-21H,15-18H2,1-2H3.
What are the key properties of [5-(2-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
[5-(2-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone has a molecular weight of 515.62 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 54580265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).