4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropyl]amino]benzoic acid

C28H22Cl2N6O3 — CID 175375596

About 4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropyl]amino]benzoic acid

4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropyl]amino]benzoic acid (PubChem CID 175375596) has the molecular formula C28H22Cl2N6O3 and a molecular weight of 561.43 g/mol. Its IUPAC name is 4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropyl]amino]benzoic acid
• PubChem CID: 175375596
• Molecular Formula: C28H22Cl2N6O3
• Molecular Weight: 561.43 g/mol
• Exact Mass: 560.11
• IUPAC Name: 4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropyl]amino]benzoic acid
• SMILES: O=C(O)c1ccc(NC[C@H](Cc2ccccc2)n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)cc1
• InChI: InChI=1S/C28H22Cl2N6O3/c29-20-8-11-25(36-16-26(30)33-34-36)23(13-20)24-14-27(37)35(17-32-24)22(12-18-4-2-1-3-5-18)15-31-21-9-6-19(7-10-21)28(38)39/h1-11,13-14,16-17,22,31H,12,15H2,(H,38,39)/t22-/m0/s1
• InChIKey: PTMRKESPLLPXDI-QFIPXVFZSA-N
• XLogP: 5.39
• TPSA: 114.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.43
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropyl]amino]benzoic acid?

The IUPAC name of 4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropyl]amino]benzoic acid (CID 175375596) is 4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropyl]amino]benzoic acid.

What is the SMILES notation for 4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropyl]amino]benzoic acid?

The canonical SMILES for 4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropyl]amino]benzoic acid is O=C(O)c1ccc(NC[C@H](Cc2ccccc2)n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)cc1.

What is the InChIKey of 4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropyl]amino]benzoic acid?

The InChIKey is PTMRKESPLLPXDI-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H22Cl2N6O3/c29-20-8-11-25(36-16-26(30)33-34-36)23(13-20)24-14-27(37)35(17-32-24)22(12-18-4-2-1-3-5-18)15-31-21-9-6-19(7-10-21)28(38)39/h1-11,13-14,16-17,22,31H,12,15H2,(H,38,39)/t22-/m0/s1.

What are the key properties of 4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropyl]amino]benzoic acid?

4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropyl]amino]benzoic acid has a molecular weight of 561.43 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropyl]amino]benzoic acid is sourced from PubChem (CID 175375596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).