2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-pyrimidin-5-ylmethylideneamino]carbamoyl]benzoic acid

C19H17N5O3 — CID 90154507

IUPAC2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-pyrimidin-5-ylmethylideneamino]carbamoyl]benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)N/N=C/c2cncnc2)ccc1C(=O)O
InChIInChI=1S/C19H17N5O3/c1-12-3-4-13(2)24(12)17-7-15(5-6-16(17)19(26)27)18(25)23-22-10-14-8-20-11-21-9-14/h3-11H,1-2H3,(H,23,25)(H,26,27)/b22-10+
InChIKeyNQCCOMIGVXEJCC-LSHDLFTRSA-N
MW363.38 g/mol
LogP2.35
Rot. Bonds5

About 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-pyrimidin-5-ylmethylideneamino]carbamoyl]benzoic acid

2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-pyrimidin-5-ylmethylideneamino]carbamoyl]benzoic acid (PubChem CID 90154507) has the molecular formula C19H17N5O3 and a molecular weight of 363.38 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-pyrimidin-5-ylmethylideneamino]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-pyrimidin-5-ylmethylideneamino]carbamoyl]benzoic acid
PubChem CID90154507
Molecular FormulaC19H17N5O3
Molecular Weight363.38 g/mol
Exact Mass363.13
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-pyrimidin-5-ylmethylideneamino]carbamoyl]benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)N/N=C/c2cncnc2)ccc1C(=O)O
InChIInChI=1S/C19H17N5O3/c1-12-3-4-13(2)24(12)17-7-15(5-6-16(17)19(26)27)18(25)23-22-10-14-8-20-11-21-9-14/h3-11H,1-2H3,(H,23,25)(H,26,27)/b22-10+
InChIKeyNQCCOMIGVXEJCC-LSHDLFTRSA-N
XLogP2.35
TPSA109.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-pyrimidin-5-ylmethylideneamino]carbamoyl]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 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-pyrimidin-5-ylmethylideneamino]carbamoyl]benzoic acid?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-pyrimidin-5-ylmethylideneamino]carbamoyl]benzoic acid (CID 90154507) is 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-pyrimidin-5-ylmethylideneamino]carbamoyl]benzoic acid.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-pyrimidin-5-ylmethylideneamino]carbamoyl]benzoic acid?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-pyrimidin-5-ylmethylideneamino]carbamoyl]benzoic acid is Cc1ccc(C)n1-c1cc(C(=O)N/N=C/c2cncnc2)ccc1C(=O)O.
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-pyrimidin-5-ylmethylideneamino]carbamoyl]benzoic acid?
The InChIKey is NQCCOMIGVXEJCC-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H17N5O3/c1-12-3-4-13(2)24(12)17-7-15(5-6-16(17)19(26)27)18(25)23-22-10-14-8-20-11-21-9-14/h3-11H,1-2H3,(H,23,25)(H,26,27)/b22-10+.
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-pyrimidin-5-ylmethylideneamino]carbamoyl]benzoic acid?
2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-pyrimidin-5-ylmethylideneamino]carbamoyl]benzoic acid has a molecular weight of 363.38 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-pyrimidin-5-ylmethylideneamino]carbamoyl]benzoic acid is sourced from PubChem (CID 90154507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).