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

C33H31N5O2 — CID 54580266

IUPAC[5-(4-ethoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone
SMILESCCOc1ccc(-c2cnc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C33H31N5O2/c1-3-40-28-14-12-24(13-15-28)29-22-35-32(36-31(29)25-10-8-23(2)9-11-25)33(39)38-18-16-37(17-19-38)27-20-26-6-4-5-7-30(26)34-21-27/h4-15,20-22H,3,16-19H2,1-2H3
InChIKeyANAJQFYWUVCQJM-UHFFFAOYSA-N
MW529.64 g/mol
LogP6.03
Rot. Bonds6

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

[5-(4-ethoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone (PubChem CID 54580266) has the molecular formula C33H31N5O2 and a molecular weight of 529.64 g/mol. Its IUPAC name is [5-(4-ethoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-(4-ethoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone
PubChem CID54580266
Molecular FormulaC33H31N5O2
Molecular Weight529.64 g/mol
Exact Mass529.25
IUPAC Name[5-(4-ethoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone
SMILESCCOc1ccc(-c2cnc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C33H31N5O2/c1-3-40-28-14-12-24(13-15-28)29-22-35-32(36-31(29)25-10-8-23(2)9-11-25)33(39)38-18-16-37(17-19-38)27-20-26-6-4-5-7-30(26)34-21-27/h4-15,20-22H,3,16-19H2,1-2H3
InChIKeyANAJQFYWUVCQJM-UHFFFAOYSA-N
XLogP6.03
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(4-ethoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
The IUPAC name of [5-(4-ethoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone (CID 54580266) is [5-(4-ethoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-(4-ethoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
The canonical SMILES for [5-(4-ethoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone is CCOc1ccc(-c2cnc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)cc1.
What is the InChIKey of [5-(4-ethoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
The InChIKey is ANAJQFYWUVCQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O2/c1-3-40-28-14-12-24(13-15-28)29-22-35-32(36-31(29)25-10-8-23(2)9-11-25)33(39)38-18-16-37(17-19-38)27-20-26-6-4-5-7-30(26)34-21-27/h4-15,20-22H,3,16-19H2,1-2H3.
What are the key properties of [5-(4-ethoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
[5-(4-ethoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone has a molecular weight of 529.64 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-ethoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 54580266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).