cyclohexyl 7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C27H30N4O4 — CID 135791854

About cyclohexyl 7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

cyclohexyl 7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135791854) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is cyclohexyl 7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl 7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135791854
• Molecular Formula: C27H30N4O4
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.23
• IUPAC Name: cyclohexyl 7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3ncnn32)ccc1OCc1ccccc1
• InChI: InChI=1S/C27H30N4O4/c1-18-24(26(32)35-21-11-7-4-8-12-21)25(31-27(30-18)28-17-29-31)20-13-14-22(23(15-20)33-2)34-16-19-9-5-3-6-10-19/h3,5-6,9-10,13-15,17,21,25H,4,7-8,11-12,16H2,1-2H3,(H,28,29,30)
• InChIKey: KIORPGGYZPDQRU-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of cyclohexyl 7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135791854) is cyclohexyl 7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for cyclohexyl 7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for cyclohexyl 7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3ncnn32)ccc1OCc1ccccc1.

What is the InChIKey of cyclohexyl 7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is KIORPGGYZPDQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-18-24(26(32)35-21-11-7-4-8-12-21)25(31-27(30-18)28-17-29-31)20-13-14-22(23(15-20)33-2)34-16-19-9-5-3-6-10-19/h3,5-6,9-10,13-15,17,21,25H,4,7-8,11-12,16H2,1-2H3,(H,28,29,30).

What are the key properties of cyclohexyl 7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

cyclohexyl 7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 474.56 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135791854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).