(2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropanamide

C26H24Cl2N8O2 — CID 126553790

About (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropanamide

(2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropanamide (PubChem CID 126553790) has the molecular formula C26H24Cl2N8O2 and a molecular weight of 551.44 g/mol. Its IUPAC name is (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropanamide
• PubChem CID: 126553790
• Molecular Formula: C26H24Cl2N8O2
• Molecular Weight: 551.44 g/mol
• Exact Mass: 550.14
• IUPAC Name: (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropanamide
• SMILES: Cn1ccc(CNC(=O)[C@H](Cc2ccccc2)n2cnc(-c3cc(Cl)ccc3N3C=C(Cl)NN3)cc2=O)n1
• InChI: InChI=1S/C26H24Cl2N8O2/c1-34-10-9-19(32-34)14-29-26(38)23(11-17-5-3-2-4-6-17)35-16-30-21(13-25(35)37)20-12-18(27)7-8-22(20)36-15-24(28)31-33-36/h2-10,12-13,15-16,23,31,33H,11,14H2,1H3,(H,29,38)/t23-/m0/s1
• InChIKey: ZSARHQHEIUUHRW-QHCPKHFHSA-N
• XLogP: 3.26
• TPSA: 109.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.44
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropanamide (CID 126553790) is (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropanamide is Cn1ccc(CNC(=O)[C@H](Cc2ccccc2)n2cnc(-c3cc(Cl)ccc3N3C=C(Cl)NN3)cc2=O)n1.

What is the InChIKey of (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropanamide?

The InChIKey is ZSARHQHEIUUHRW-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H24Cl2N8O2/c1-34-10-9-19(32-34)14-29-26(38)23(11-17-5-3-2-4-6-17)35-16-30-21(13-25(35)37)20-12-18(27)7-8-22(20)36-15-24(28)31-33-36/h2-10,12-13,15-16,23,31,33H,11,14H2,1H3,(H,29,38)/t23-/m0/s1.

What are the key properties of (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropanamide?

(2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropanamide has a molecular weight of 551.44 g/mol, XLogP of 3.26, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropanamide is sourced from PubChem (CID 126553790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).