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

C31H27N5O2 — CID 54582287

IUPAC[5-(4-methoxyphenyl)-4-phenylpyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(-c2cnc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccccc2)cc1
InChIInChI=1S/C31H27N5O2/c1-38-26-13-11-22(12-14-26)27-21-33-30(34-29(27)23-7-3-2-4-8-23)31(37)36-17-15-35(16-18-36)25-19-24-9-5-6-10-28(24)32-20-25/h2-14,19-21H,15-18H2,1H3
InChIKeyUJZAJTXQIOVNRF-UHFFFAOYSA-N
MW501.59 g/mol
LogP5.33
Rot. Bonds5

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

[5-(4-methoxyphenyl)-4-phenylpyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone (PubChem CID 54582287) has the molecular formula C31H27N5O2 and a molecular weight of 501.59 g/mol. Its IUPAC name is [5-(4-methoxyphenyl)-4-phenylpyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-(4-methoxyphenyl)-4-phenylpyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone
PubChem CID54582287
Molecular FormulaC31H27N5O2
Molecular Weight501.59 g/mol
Exact Mass501.22
IUPAC Name[5-(4-methoxyphenyl)-4-phenylpyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(-c2cnc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccccc2)cc1
InChIInChI=1S/C31H27N5O2/c1-38-26-13-11-22(12-14-26)27-21-33-30(34-29(27)23-7-3-2-4-8-23)31(37)36-17-15-35(16-18-36)25-19-24-9-5-6-10-28(24)32-20-25/h2-14,19-21H,15-18H2,1H3
InChIKeyUJZAJTXQIOVNRF-UHFFFAOYSA-N
XLogP5.33
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.59
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(4-methoxyphenyl)-4-phenylpyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
The IUPAC name of [5-(4-methoxyphenyl)-4-phenylpyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone (CID 54582287) is [5-(4-methoxyphenyl)-4-phenylpyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-(4-methoxyphenyl)-4-phenylpyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
The canonical SMILES for [5-(4-methoxyphenyl)-4-phenylpyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone is COc1ccc(-c2cnc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccccc2)cc1.
What is the InChIKey of [5-(4-methoxyphenyl)-4-phenylpyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
The InChIKey is UJZAJTXQIOVNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O2/c1-38-26-13-11-22(12-14-26)27-21-33-30(34-29(27)23-7-3-2-4-8-23)31(37)36-17-15-35(16-18-36)25-19-24-9-5-6-10-28(24)32-20-25/h2-14,19-21H,15-18H2,1H3.
What are the key properties of [5-(4-methoxyphenyl)-4-phenylpyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
[5-(4-methoxyphenyl)-4-phenylpyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone has a molecular weight of 501.59 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methoxyphenyl)-4-phenylpyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 54582287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).