(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyrazin-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylbutanoic acid

C25H23ClN6O5 — CID 121295605

About (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyrazin-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylbutanoic acid

(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyrazin-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylbutanoic acid (PubChem CID 121295605) has the molecular formula C25H23ClN6O5 and a molecular weight of 522.95 g/mol. Its IUPAC name is (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyrazin-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylbutanoic acid.

Molecular Properties

• Compound Name: (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyrazin-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylbutanoic acid
• PubChem CID: 121295605
• Molecular Formula: C25H23ClN6O5
• Molecular Weight: 522.95 g/mol
• Exact Mass: 522.14
• IUPAC Name: (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyrazin-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylbutanoic acid
• SMILES: C[C@@H](C(=O)O)[C@H](C)n1c(=O)nc(Nc2ccc(Oc3cnccn3)cc2)n(Cc2ccc(Cl)cc2)c1=O
• InChI: InChI=1S/C25H23ClN6O5/c1-15(22(33)34)16(2)32-24(35)30-23(31(25(32)36)14-17-3-5-18(26)6-4-17)29-19-7-9-20(10-8-19)37-21-13-27-11-12-28-21/h3-13,15-16H,14H2,1-2H3,(H,33,34)(H,29,30,35)/t15-,16+/m1/s1
• InChIKey: FFOLMPCAKLNGCO-CVEARBPZSA-N
• XLogP: 3.71
• TPSA: 141.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.95
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyrazin-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylbutanoic acid?

The IUPAC name of (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyrazin-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylbutanoic acid (CID 121295605) is (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyrazin-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylbutanoic acid.

What is the SMILES notation for (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyrazin-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylbutanoic acid?

The canonical SMILES for (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyrazin-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylbutanoic acid is C[C@@H](C(=O)O)[C@H](C)n1c(=O)nc(Nc2ccc(Oc3cnccn3)cc2)n(Cc2ccc(Cl)cc2)c1=O.

What is the InChIKey of (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyrazin-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylbutanoic acid?

The InChIKey is FFOLMPCAKLNGCO-CVEARBPZSA-N. The full InChI is InChI=1S/C25H23ClN6O5/c1-15(22(33)34)16(2)32-24(35)30-23(31(25(32)36)14-17-3-5-18(26)6-4-17)29-19-7-9-20(10-8-19)37-21-13-27-11-12-28-21/h3-13,15-16H,14H2,1-2H3,(H,33,34)(H,29,30,35)/t15-,16+/m1/s1.

What are the key properties of (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyrazin-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylbutanoic acid?

(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyrazin-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylbutanoic acid has a molecular weight of 522.95 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyrazin-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylbutanoic acid is sourced from PubChem (CID 121295605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).