propan-2-yl 7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C25H28N4O4 — CID 135825361

About propan-2-yl 7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

propan-2-yl 7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135825361) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is propan-2-yl 7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135825361
• Molecular Formula: C25H28N4O4
• Molecular Weight: 448.52 g/mol
• Exact Mass: 448.21
• IUPAC Name: propan-2-yl 7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: COc1cc(C2C(C(=O)OC(C)C)=C(C)Nc3ncnn32)ccc1OCc1cccc(C)c1
• InChI: InChI=1S/C25H28N4O4/c1-15(2)33-24(30)22-17(4)28-25-26-14-27-29(25)23(22)19-9-10-20(21(12-19)31-5)32-13-18-8-6-7-16(3)11-18/h6-12,14-15,23H,13H2,1-5H3,(H,26,27,28)
• InChIKey: XJLZITZIDYBCLU-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.52
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135825361) is propan-2-yl 7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl 7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is COc1cc(C2C(C(=O)OC(C)C)=C(C)Nc3ncnn32)ccc1OCc1cccc(C)c1.

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

The InChIKey is XJLZITZIDYBCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-15(2)33-24(30)22-17(4)28-25-26-14-27-29(25)23(22)19-9-10-20(21(12-19)31-5)32-13-18-8-6-7-16(3)11-18/h6-12,14-15,23H,13H2,1-5H3,(H,26,27,28).

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

propan-2-yl 7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135825361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).