ethyl (7S)-7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C27H32N4O4 — CID 137140823

About ethyl (7S)-7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl (7S)-7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 137140823) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is ethyl (7S)-7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (7S)-7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 137140823
• Molecular Formula: C27H32N4O4
• Molecular Weight: 476.58 g/mol
• Exact Mass: 476.24
• IUPAC Name: ethyl (7S)-7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@H](c2ccc(OCc3cccc(C)c3)c(OCC)c2)n2ncnc2N1
• InChI: InChI=1S/C27H32N4O4/c1-5-9-21-24(26(32)34-7-3)25(31-27(30-21)28-17-29-31)20-12-13-22(23(15-20)33-6-2)35-16-19-11-8-10-18(4)14-19/h8,10-15,17,25H,5-7,9,16H2,1-4H3,(H,28,29,30)/t25-/m0/s1
• InChIKey: RMLUQYVUVVLGJL-VWLOTQADSA-N
• XLogP: 5.20
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.58
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (7S)-7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 137140823) is ethyl (7S)-7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (7S)-7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2ccc(OCc3cccc(C)c3)c(OCC)c2)n2ncnc2N1.

What is the InChIKey of ethyl (7S)-7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is RMLUQYVUVVLGJL-VWLOTQADSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-5-9-21-24(26(32)34-7-3)25(31-27(30-21)28-17-29-31)20-12-13-22(23(15-20)33-6-2)35-16-19-11-8-10-18(4)14-19/h8,10-15,17,25H,5-7,9,16H2,1-4H3,(H,28,29,30)/t25-/m0/s1.

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

ethyl (7S)-7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 476.58 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (7S)-7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 137140823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).