4-[[2-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]benzoic acid

C22H18ClN7O4 — CID 118319776

About 4-[[2-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]benzoic acid

4-[[2-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]benzoic acid (PubChem CID 118319776) has the molecular formula C22H18ClN7O4 and a molecular weight of 479.88 g/mol. Its IUPAC name is 4-[[2-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]benzoic acid
• PubChem CID: 118319776
• Molecular Formula: C22H18ClN7O4
• Molecular Weight: 479.88 g/mol
• Exact Mass: 479.11
• IUPAC Name: 4-[[2-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]benzoic acid
• SMILES: O=C(O)c1ccc(NC(=O)C2CCc3nc(-c4cc(Cl)ccc4N4C=NNN4)cc(=O)n32)cc1
• InChI: InChI=1S/C22H18ClN7O4/c23-13-3-6-17(29-11-24-27-28-29)15(9-13)16-10-20(31)30-18(7-8-19(30)26-16)21(32)25-14-4-1-12(2-5-14)22(33)34/h1-6,9-11,18,27-28H,7-8H2,(H,25,32)(H,33,34)
• InChIKey: ADYMDLRKHRGLPE-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 140.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.88
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]benzoic acid?

The IUPAC name of 4-[[2-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]benzoic acid (CID 118319776) is 4-[[2-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]benzoic acid.

What is the SMILES notation for 4-[[2-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]benzoic acid?

The canonical SMILES for 4-[[2-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)C2CCc3nc(-c4cc(Cl)ccc4N4C=NNN4)cc(=O)n32)cc1.

What is the InChIKey of 4-[[2-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]benzoic acid?

The InChIKey is ADYMDLRKHRGLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN7O4/c23-13-3-6-17(29-11-24-27-28-29)15(9-13)16-10-20(31)30-18(7-8-19(30)26-16)21(32)25-14-4-1-12(2-5-14)22(33)34/h1-6,9-11,18,27-28H,7-8H2,(H,25,32)(H,33,34).

What are the key properties of 4-[[2-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]benzoic acid?

4-[[2-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]benzoic acid has a molecular weight of 479.88 g/mol, XLogP of 2.16, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]benzoic acid is sourced from PubChem (CID 118319776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).