ethyl (6S)-4-[(5,6-diphenyl-1,2,4-triazin-3-yl)oxymethyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C31H29N5O5 — CID 98083447

About ethyl (6S)-4-[(5,6-diphenyl-1,2,4-triazin-3-yl)oxymethyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl (6S)-4-[(5,6-diphenyl-1,2,4-triazin-3-yl)oxymethyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 98083447) has the molecular formula C31H29N5O5 and a molecular weight of 551.60 g/mol. Its IUPAC name is ethyl (6S)-4-[(5,6-diphenyl-1,2,4-triazin-3-yl)oxymethyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-4-[(5,6-diphenyl-1,2,4-triazin-3-yl)oxymethyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 98083447
• Molecular Formula: C31H29N5O5
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.22
• IUPAC Name: ethyl (6S)-4-[(5,6-diphenyl-1,2,4-triazin-3-yl)oxymethyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(COc2nnc(-c3ccccc3)c(-c3ccccc3)n2)N(C)C(=O)N[C@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C31H29N5O5/c1-4-40-29(37)25-24(36(2)31(38)33-26(25)22-15-17-23(39-3)18-16-22)19-41-30-32-27(20-11-7-5-8-12-20)28(34-35-30)21-13-9-6-10-14-21/h5-18,26H,4,19H2,1-3H3,(H,33,38)/t26-/m0/s1
• InChIKey: KACOLFDYYSNETE-SANMLTNESA-N
• XLogP: 4.81
• TPSA: 115.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.60
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-4-[(5,6-diphenyl-1,2,4-triazin-3-yl)oxymethyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl (6S)-4-[(5,6-diphenyl-1,2,4-triazin-3-yl)oxymethyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 98083447) is ethyl (6S)-4-[(5,6-diphenyl-1,2,4-triazin-3-yl)oxymethyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (6S)-4-[(5,6-diphenyl-1,2,4-triazin-3-yl)oxymethyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl (6S)-4-[(5,6-diphenyl-1,2,4-triazin-3-yl)oxymethyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(COc2nnc(-c3ccccc3)c(-c3ccccc3)n2)N(C)C(=O)N[C@H]1c1ccc(OC)cc1.

What is the InChIKey of ethyl (6S)-4-[(5,6-diphenyl-1,2,4-triazin-3-yl)oxymethyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is KACOLFDYYSNETE-SANMLTNESA-N. The full InChI is InChI=1S/C31H29N5O5/c1-4-40-29(37)25-24(36(2)31(38)33-26(25)22-15-17-23(39-3)18-16-22)19-41-30-32-27(20-11-7-5-8-12-20)28(34-35-30)21-13-9-6-10-14-21/h5-18,26H,4,19H2,1-3H3,(H,33,38)/t26-/m0/s1.

What are the key properties of ethyl (6S)-4-[(5,6-diphenyl-1,2,4-triazin-3-yl)oxymethyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

ethyl (6S)-4-[(5,6-diphenyl-1,2,4-triazin-3-yl)oxymethyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 551.60 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-4-[(5,6-diphenyl-1,2,4-triazin-3-yl)oxymethyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 98083447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).