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

C25H23N5O — CID 2093195

IUPAC[2-(4-methylphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)c3ccccc3n2)cc1
InChIInChI=1S/C25H23N5O/c1-18-7-9-19(10-8-18)23-17-21(20-5-2-3-6-22(20)28-23)24(31)29-13-15-30(16-14-29)25-26-11-4-12-27-25/h2-12,17H,13-16H2,1H3
InChIKeyBESCHBVTVJFEFE-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.96
Rot. Bonds3

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

[2-(4-methylphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 2093195) has the molecular formula C25H23N5O and a molecular weight of 409.49 g/mol. Its IUPAC name is [2-(4-methylphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(4-methylphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID2093195
Molecular FormulaC25H23N5O
Molecular Weight409.49 g/mol
Exact Mass409.19
IUPAC Name[2-(4-methylphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)c3ccccc3n2)cc1
InChIInChI=1S/C25H23N5O/c1-18-7-9-19(10-8-18)23-17-21(20-5-2-3-6-22(20)28-23)24(31)29-13-15-30(16-14-29)25-26-11-4-12-27-25/h2-12,17H,13-16H2,1H3
InChIKeyBESCHBVTVJFEFE-UHFFFAOYSA-N
XLogP3.96
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [2-(4-methylphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 2093195) is [2-(4-methylphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(4-methylphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(4-methylphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is Cc1ccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)c3ccccc3n2)cc1.
What is the InChIKey of [2-(4-methylphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is BESCHBVTVJFEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O/c1-18-7-9-19(10-8-18)23-17-21(20-5-2-3-6-22(20)28-23)24(31)29-13-15-30(16-14-29)25-26-11-4-12-27-25/h2-12,17H,13-16H2,1H3.
What are the key properties of [2-(4-methylphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[2-(4-methylphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 409.49 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 2093195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).