propyl 3-[6-[[4-(2-cyanophenyl)phenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclobutane-1-carboxylate

C30H31N5O3 — CID 67009019

About propyl 3-[6-[[4-(2-cyanophenyl)phenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclobutane-1-carboxylate

propyl 3-[6-[[4-(2-cyanophenyl)phenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclobutane-1-carboxylate (PubChem CID 67009019) has the molecular formula C30H31N5O3 and a molecular weight of 509.61 g/mol. Its IUPAC name is propyl 3-[6-[[4-(2-cyanophenyl)phenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: propyl 3-[6-[[4-(2-cyanophenyl)phenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclobutane-1-carboxylate
• PubChem CID: 67009019
• Molecular Formula: C30H31N5O3
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.24
• IUPAC Name: propyl 3-[6-[[4-(2-cyanophenyl)phenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclobutane-1-carboxylate
• SMILES: CCCOC(=O)C1CC(n2c(=O)c(Cc3ccc(-c4ccccc4C#N)cc3)c(CCC)n3ncnc23)C1
• InChI: InChI=1S/C30H31N5O3/c1-3-7-27-26(15-20-10-12-21(13-11-20)25-9-6-5-8-22(25)18-31)28(36)34(30-32-19-33-35(27)30)24-16-23(17-24)29(37)38-14-4-2/h5-6,8-13,19,23-24H,3-4,7,14-17H2,1-2H3
• InChIKey: FEVJGUGLJTWBDN-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 102.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propyl 3-[6-[[4-(2-cyanophenyl)phenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclobutane-1-carboxylate?

The IUPAC name of propyl 3-[6-[[4-(2-cyanophenyl)phenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclobutane-1-carboxylate (CID 67009019) is propyl 3-[6-[[4-(2-cyanophenyl)phenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclobutane-1-carboxylate.

What is the SMILES notation for propyl 3-[6-[[4-(2-cyanophenyl)phenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclobutane-1-carboxylate?

The canonical SMILES for propyl 3-[6-[[4-(2-cyanophenyl)phenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclobutane-1-carboxylate is CCCOC(=O)C1CC(n2c(=O)c(Cc3ccc(-c4ccccc4C#N)cc3)c(CCC)n3ncnc23)C1.

What is the InChIKey of propyl 3-[6-[[4-(2-cyanophenyl)phenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclobutane-1-carboxylate?

The InChIKey is FEVJGUGLJTWBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3/c1-3-7-27-26(15-20-10-12-21(13-11-20)25-9-6-5-8-22(25)18-31)28(36)34(30-32-19-33-35(27)30)24-16-23(17-24)29(37)38-14-4-2/h5-6,8-13,19,23-24H,3-4,7,14-17H2,1-2H3.

What are the key properties of propyl 3-[6-[[4-(2-cyanophenyl)phenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclobutane-1-carboxylate?

propyl 3-[6-[[4-(2-cyanophenyl)phenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclobutane-1-carboxylate has a molecular weight of 509.61 g/mol, XLogP of 4.88, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 3-[6-[[4-(2-cyanophenyl)phenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclobutane-1-carboxylate is sourced from PubChem (CID 67009019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).