5-[[1-[3-[4-(hydroxymethyl)oxan-4-yl]propanoyl]cyclohexyl]oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C27H34N4O5 — CID 58447972

About 5-[[1-[3-[4-(hydroxymethyl)oxan-4-yl]propanoyl]cyclohexyl]oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[[1-[3-[4-(hydroxymethyl)oxan-4-yl]propanoyl]cyclohexyl]oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 58447972) has the molecular formula C27H34N4O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is 5-[[1-[3-[4-(hydroxymethyl)oxan-4-yl]propanoyl]cyclohexyl]oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[[1-[3-[4-(hydroxymethyl)oxan-4-yl]propanoyl]cyclohexyl]oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 58447972
• Molecular Formula: C27H34N4O5
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.25
• IUPAC Name: 5-[[1-[3-[4-(hydroxymethyl)oxan-4-yl]propanoyl]cyclohexyl]oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• SMILES: O=C(CCC1(CO)CCOCC1)C1(OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)CCCCC1
• InChI: InChI=1S/C27H34N4O5/c32-19-26(13-15-35-16-14-26)12-9-22(33)27(10-5-2-6-11-27)36-18-21-17-23(34)31-25(28-21)29-24(30-31)20-7-3-1-4-8-20/h1,3-4,7-8,17,32H,2,5-6,9-16,18-19H2,(H,28,29,30)
• InChIKey: HAIXHFWLGCWINK-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 118.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[3-[4-(hydroxymethyl)oxan-4-yl]propanoyl]cyclohexyl]oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The IUPAC name of 5-[[1-[3-[4-(hydroxymethyl)oxan-4-yl]propanoyl]cyclohexyl]oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 58447972) is 5-[[1-[3-[4-(hydroxymethyl)oxan-4-yl]propanoyl]cyclohexyl]oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

What is the SMILES notation for 5-[[1-[3-[4-(hydroxymethyl)oxan-4-yl]propanoyl]cyclohexyl]oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The canonical SMILES for 5-[[1-[3-[4-(hydroxymethyl)oxan-4-yl]propanoyl]cyclohexyl]oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=C(CCC1(CO)CCOCC1)C1(OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)CCCCC1.

What is the InChIKey of 5-[[1-[3-[4-(hydroxymethyl)oxan-4-yl]propanoyl]cyclohexyl]oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The InChIKey is HAIXHFWLGCWINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O5/c32-19-26(13-15-35-16-14-26)12-9-22(33)27(10-5-2-6-11-27)36-18-21-17-23(34)31-25(28-21)29-24(30-31)20-7-3-1-4-8-20/h1,3-4,7-8,17,32H,2,5-6,9-16,18-19H2,(H,28,29,30).

What are the key properties of 5-[[1-[3-[4-(hydroxymethyl)oxan-4-yl]propanoyl]cyclohexyl]oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

5-[[1-[3-[4-(hydroxymethyl)oxan-4-yl]propanoyl]cyclohexyl]oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 494.59 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[3-[4-(hydroxymethyl)oxan-4-yl]propanoyl]cyclohexyl]oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 58447972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).