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

C31H26ClN5O2 — CID 54580267

IUPAC[4-(2-chlorophenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(-c2cnc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccccc2Cl)cc1
InChIInChI=1S/C31H26ClN5O2/c1-39-24-12-10-21(11-13-24)26-20-34-30(35-29(26)25-7-3-4-8-27(25)32)31(38)37-16-14-36(15-17-37)23-18-22-6-2-5-9-28(22)33-19-23/h2-13,18-20H,14-17H2,1H3
InChIKeyQJGQLRDRFFWEEH-UHFFFAOYSA-N
MW536.04 g/mol
LogP5.98
Rot. Bonds5

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

[4-(2-chlorophenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone (PubChem CID 54580267) has the molecular formula C31H26ClN5O2 and a molecular weight of 536.04 g/mol. Its IUPAC name is [4-(2-chlorophenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(2-chlorophenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone
PubChem CID54580267
Molecular FormulaC31H26ClN5O2
Molecular Weight536.04 g/mol
Exact Mass535.18
IUPAC Name[4-(2-chlorophenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(-c2cnc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccccc2Cl)cc1
InChIInChI=1S/C31H26ClN5O2/c1-39-24-12-10-21(11-13-24)26-20-34-30(35-29(26)25-7-3-4-8-27(25)32)31(38)37-16-14-36(15-17-37)23-18-22-6-2-5-9-28(22)33-19-23/h2-13,18-20H,14-17H2,1H3
InChIKeyQJGQLRDRFFWEEH-UHFFFAOYSA-N
XLogP5.98
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.04
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-(2-chlorophenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone (CID 54580267) is [4-(2-chlorophenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(2-chlorophenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(2-chlorophenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone is COc1ccc(-c2cnc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccccc2Cl)cc1.
What is the InChIKey of [4-(2-chlorophenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
The InChIKey is QJGQLRDRFFWEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClN5O2/c1-39-24-12-10-21(11-13-24)26-20-34-30(35-29(26)25-7-3-4-8-27(25)32)31(38)37-16-14-36(15-17-37)23-18-22-6-2-5-9-28(22)33-19-23/h2-13,18-20H,14-17H2,1H3.
What are the key properties of [4-(2-chlorophenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
[4-(2-chlorophenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone has a molecular weight of 536.04 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 54580267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).