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

C32H29N5O2 — CID 54586149

IUPAC[5-(4-methoxyphenyl)-4-(3-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(-c2cnc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2cccc(C)c2)cc1
InChIInChI=1S/C32H29N5O2/c1-22-6-5-8-25(18-22)30-28(23-10-12-27(39-2)13-11-23)21-34-31(35-30)32(38)37-16-14-36(15-17-37)26-19-24-7-3-4-9-29(24)33-20-26/h3-13,18-21H,14-17H2,1-2H3
InChIKeyTWPLJGWFZZHPDT-UHFFFAOYSA-N
MW515.62 g/mol
LogP5.64
Rot. Bonds5

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

[5-(4-methoxyphenyl)-4-(3-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone (PubChem CID 54586149) has the molecular formula C32H29N5O2 and a molecular weight of 515.62 g/mol. Its IUPAC name is [5-(4-methoxyphenyl)-4-(3-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-(4-methoxyphenyl)-4-(3-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone
PubChem CID54586149
Molecular FormulaC32H29N5O2
Molecular Weight515.62 g/mol
Exact Mass515.23
IUPAC Name[5-(4-methoxyphenyl)-4-(3-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(-c2cnc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2cccc(C)c2)cc1
InChIInChI=1S/C32H29N5O2/c1-22-6-5-8-25(18-22)30-28(23-10-12-27(39-2)13-11-23)21-34-31(35-30)32(38)37-16-14-36(15-17-37)26-19-24-7-3-4-9-29(24)33-20-26/h3-13,18-21H,14-17H2,1-2H3
InChIKeyTWPLJGWFZZHPDT-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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Related Compounds

2-Aminoquinazoline 14
CID 5330312
2-Aminoquinazoline 22
CID 5330320
2-Aminoquinazoline 13
CID 5330330
4-[4-(4-Methoxyphenyl)piperazin-1-Yl]-2-(Pyridin-2-Yl)quinazoline
CID 58279815
2-chloro-4-(6-methoxy-3,4-dihydroquinolin-1(2H)-yl)pyrido[3,2-d]pyrimidine
CID 134611709
(5S)-N-[2-(4-fluorophenoxy)pyrimidin-5-yl]-5-(4-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 139600336
2-[4-(2-Methyl-5-pyridin-4-yl-pyrimidin-4-yl)-phenoxymethyl]-quinoline
CID 11495114
(4-(2-Fluorophenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl)(4-(quinolin-3-yl)piperazin-1-yl)methanone
CID 54580295
(4-(2-Fluoro-4-methylphenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl)(4-(quinolin-3-yl)piperazin-1-yl)methanone
CID 54583296
(5-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-4-p-tolylpyrimidin-2-yl)(4-(quinolin-3-yl)piperazin-1-yl)methanone
CID 54586148
2-(2,5-Dimethoxyphenyl)-4-[(4-pyrimidin-2-ylpiperazin-1-yl)carbonyl]quinoline
CID 3237504
4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-phenyl-piperazine-1-carboxamide
CID 11179251

Frequently Asked Questions

What is the IUPAC name of [5-(4-methoxyphenyl)-4-(3-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
The IUPAC name of [5-(4-methoxyphenyl)-4-(3-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone (CID 54586149) is [5-(4-methoxyphenyl)-4-(3-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-(4-methoxyphenyl)-4-(3-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
The canonical SMILES for [5-(4-methoxyphenyl)-4-(3-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone is COc1ccc(-c2cnc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2cccc(C)c2)cc1.
What is the InChIKey of [5-(4-methoxyphenyl)-4-(3-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
The InChIKey is TWPLJGWFZZHPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O2/c1-22-6-5-8-25(18-22)30-28(23-10-12-27(39-2)13-11-23)21-34-31(35-30)32(38)37-16-14-36(15-17-37)26-19-24-7-3-4-9-29(24)33-20-26/h3-13,18-21H,14-17H2,1-2H3.
What are the key properties of [5-(4-methoxyphenyl)-4-(3-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
[5-(4-methoxyphenyl)-4-(3-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-(4-methoxyphenyl)-4-(3-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 54586149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).