(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-3-phenylpropanamide

C₂₇H₂₃Cl₂N₉O₂ — CID 126553925

About (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-3-phenylpropanamide

(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-3-phenylpropanamide (PubChem CID 126553925) has the molecular formula C₂₇H₂₃Cl₂N₉O₂ and a molecular weight of 576.45 g/mol. Its IUPAC name is (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-3-phenylpropanamide
• PubChem CID: 126553925
• Molecular Formula: C₂₇H₂₃Cl₂N₉O₂
• Molecular Weight: 576.45 g/mol
• Exact Mass: 575.14
• IUPAC Name: (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-3-phenylpropanamide
• SMILES: O=C(Nc1n[nH]c(C2CCC2)n1)[C@H](Cc1ccccc1)n1cnc(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
• InChI: InChI=1S/C27H23Cl2N9O2/c28-18-9-10-21(38-14-23(29)33-36-38)19(12-18)20-13-24(39)37(15-30-20)22(11-16-5-2-1-3-6-16)26(40)32-27-31-25(34-35-27)17-7-4-8-17/h1-3,5-6,9-10,12-15,17,22H,4,7-8,11H2,(H2,31,32,34,35,40)/t22-/m0/s1
• InChIKey: UOCVVWYEHOQVEQ-QFIPXVFZSA-N
• XLogP: 4.61
• TPSA: 136.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.45
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-3-phenylpropanamide?

The IUPAC name of (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-3-phenylpropanamide (CID 126553925) is (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-3-phenylpropanamide is O=C(Nc1n[nH]c(C2CCC2)n1)[C@H](Cc1ccccc1)n1cnc(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O.

What is the InChIKey of (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-3-phenylpropanamide?

The InChIKey is UOCVVWYEHOQVEQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H23Cl2N9O2/c28-18-9-10-21(38-14-23(29)33-36-38)19(12-18)20-13-24(39)37(15-30-20)22(11-16-5-2-1-3-6-16)26(40)32-27-31-25(34-35-27)17-7-4-8-17/h1-3,5-6,9-10,12-15,17,22H,4,7-8,11H2,(H2,31,32,34,35,40)/t22-/m0/s1.

What are the key properties of (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-3-phenylpropanamide?

(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-3-phenylpropanamide has a molecular weight of 576.45 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-3-phenylpropanamide is sourced from PubChem (CID 126553925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126553925 — identifiers, structure, computed properties (public domain)

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