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

C33H31N5O3 — CID 54587151

IUPAC[5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(-c2cnc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)cc1OC
InChIInChI=1S/C33H31N5O3/c1-22-8-10-23(11-9-22)31-27(24-12-13-29(40-2)30(19-24)41-3)21-35-32(36-31)33(39)38-16-14-37(15-17-38)26-18-25-6-4-5-7-28(25)34-20-26/h4-13,18-21H,14-17H2,1-3H3
InChIKeyHRJNJKNVEWPGKP-UHFFFAOYSA-N
MW545.64 g/mol
LogP5.65
Rot. Bonds6

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

[5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone (PubChem CID 54587151) has the molecular formula C33H31N5O3 and a molecular weight of 545.64 g/mol. Its IUPAC name is [5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone
PubChem CID54587151
Molecular FormulaC33H31N5O3
Molecular Weight545.64 g/mol
Exact Mass545.24
IUPAC Name[5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(-c2cnc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)cc1OC
InChIInChI=1S/C33H31N5O3/c1-22-8-10-23(11-9-22)31-27(24-12-13-29(40-2)30(19-24)41-3)21-35-32(36-31)33(39)38-16-14-37(15-17-38)26-18-25-6-4-5-7-28(25)34-20-26/h4-13,18-21H,14-17H2,1-3H3
InChIKeyHRJNJKNVEWPGKP-UHFFFAOYSA-N
XLogP5.65
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
The IUPAC name of [5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone (CID 54587151) is [5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
The canonical SMILES for [5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone is COc1ccc(-c2cnc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)cc1OC.
What is the InChIKey of [5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
The InChIKey is HRJNJKNVEWPGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O3/c1-22-8-10-23(11-9-22)31-27(24-12-13-29(40-2)30(19-24)41-3)21-35-32(36-31)33(39)38-16-14-37(15-17-38)26-18-25-6-4-5-7-28(25)34-20-26/h4-13,18-21H,14-17H2,1-3H3.
What are the key properties of [5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
[5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone has a molecular weight of 545.64 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 54587151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).