4-[2-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid

C34H33N5O6 — CID 67462177

IUPAC4-[2-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(Cc2ccc(C(=O)O)cc2)NC(=O)c2cc(-c3ccccc3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C34H33N5O6/c1-2-45-34(44)39-19-17-38(18-20-39)32(41)29(21-23-13-15-26(16-14-23)33(42)43)37-31(40)28-22-27(24-9-5-3-6-10-24)35-30(36-28)25-11-7-4-8-12-25/h3-16,22,29H,2,17-21H2,1H3,(H,37,40)(H,42,43)
InChIKeyUIAXYKPVCQVSRH-UHFFFAOYSA-N
MW607.67 g/mol
LogP4.15
Rot. Bonds9

About 4-[2-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid

4-[2-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid (PubChem CID 67462177) has the molecular formula C34H33N5O6 and a molecular weight of 607.67 g/mol. Its IUPAC name is 4-[2-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid
PubChem CID67462177
Molecular FormulaC34H33N5O6
Molecular Weight607.67 g/mol
Exact Mass607.24
IUPAC Name4-[2-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(Cc2ccc(C(=O)O)cc2)NC(=O)c2cc(-c3ccccc3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C34H33N5O6/c1-2-45-34(44)39-19-17-38(18-20-39)32(41)29(21-23-13-15-26(16-14-23)33(42)43)37-31(40)28-22-27(24-9-5-3-6-10-24)35-30(36-28)25-11-7-4-8-12-25/h3-16,22,29H,2,17-21H2,1H3,(H,37,40)(H,42,43)
InChIKeyUIAXYKPVCQVSRH-UHFFFAOYSA-N
XLogP4.15
TPSA142.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.67
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[2-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic 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 4-[2-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[2-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid (CID 67462177) is 4-[2-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[2-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[2-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid is CCOC(=O)N1CCN(C(=O)C(Cc2ccc(C(=O)O)cc2)NC(=O)c2cc(-c3ccccc3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of 4-[2-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid?
The InChIKey is UIAXYKPVCQVSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O6/c1-2-45-34(44)39-19-17-38(18-20-39)32(41)29(21-23-13-15-26(16-14-23)33(42)43)37-31(40)28-22-27(24-9-5-3-6-10-24)35-30(36-28)25-11-7-4-8-12-25/h3-16,22,29H,2,17-21H2,1H3,(H,37,40)(H,42,43).
What are the key properties of 4-[2-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid?
4-[2-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid has a molecular weight of 607.67 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid is sourced from PubChem (CID 67462177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).