3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid

C34H30N4O4 — CID 54583298

IUPAC3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid
SMILESCOc1ccc(-c2cnc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C34H30N4O4/c1-22-7-9-24(10-8-22)31-30(23-11-13-27(42-2)14-12-23)21-35-32(36-31)33(39)38-17-15-37(16-18-38)26-19-25-5-3-4-6-28(25)29(20-26)34(40)41/h3-14,19-21H,15-18H2,1-2H3,(H,40,41)
InChIKeyJSEMFKSLBFOVOB-UHFFFAOYSA-N
MW558.64 g/mol
LogP5.94
Rot. Bonds6

About 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid

3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid (PubChem CID 54583298) has the molecular formula C34H30N4O4 and a molecular weight of 558.64 g/mol. Its IUPAC name is 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid
PubChem CID54583298
Molecular FormulaC34H30N4O4
Molecular Weight558.64 g/mol
Exact Mass558.23
IUPAC Name3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid
SMILESCOc1ccc(-c2cnc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C34H30N4O4/c1-22-7-9-24(10-8-22)31-30(23-11-13-27(42-2)14-12-23)21-35-32(36-31)33(39)38-17-15-37(16-18-38)26-19-25-5-3-4-6-28(25)29(20-26)34(40)41/h3-14,19-21H,15-18H2,1-2H3,(H,40,41)
InChIKeyJSEMFKSLBFOVOB-UHFFFAOYSA-N
XLogP5.94
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.64
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
The IUPAC name of 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid (CID 54583298) is 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
The canonical SMILES for 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid is COc1ccc(-c2cnc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2)cc1.
What is the InChIKey of 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
The InChIKey is JSEMFKSLBFOVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4O4/c1-22-7-9-24(10-8-22)31-30(23-11-13-27(42-2)14-12-23)21-35-32(36-31)33(39)38-17-15-37(16-18-38)26-19-25-5-3-4-6-28(25)29(20-26)34(40)41/h3-14,19-21H,15-18H2,1-2H3,(H,40,41).
What are the key properties of 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid has a molecular weight of 558.64 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 54583298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).