5-[[1-[[[1-(2-chlorophenyl)cyclopropyl]methyl-methylamino]-hydroxymethyl]cyclohexyl]oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C30H34ClN5O3 — CID 90805817

About 5-[[1-[[[1-(2-chlorophenyl)cyclopropyl]methyl-methylamino]-hydroxymethyl]cyclohexyl]oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[[1-[[[1-(2-chlorophenyl)cyclopropyl]methyl-methylamino]-hydroxymethyl]cyclohexyl]oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 90805817) has the molecular formula C30H34ClN5O3 and a molecular weight of 548.09 g/mol. Its IUPAC name is 5-[[1-[[[1-(2-chlorophenyl)cyclopropyl]methyl-methylamino]-hydroxymethyl]cyclohexyl]oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[[1-[[[1-(2-chlorophenyl)cyclopropyl]methyl-methylamino]-hydroxymethyl]cyclohexyl]oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 90805817
• Molecular Formula: C30H34ClN5O3
• Molecular Weight: 548.09 g/mol
• Exact Mass: 547.24
• IUPAC Name: 5-[[1-[[[1-(2-chlorophenyl)cyclopropyl]methyl-methylamino]-hydroxymethyl]cyclohexyl]oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• SMILES: CN(CC1(c2ccccc2Cl)CC1)C(O)C1(OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)CCCCC1
• InChI: InChI=1S/C30H34ClN5O3/c1-35(20-29(16-17-29)23-12-6-7-13-24(23)31)27(38)30(14-8-3-9-15-30)39-19-22-18-25(37)36-28(32-22)33-26(34-36)21-10-4-2-5-11-21/h2,4-7,10-13,18,27,38H,3,8-9,14-17,19-20H2,1H3,(H,32,33,34)
• InChIKey: TULQWOCDFZOZIA-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 95.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.09
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[[1-(2-chlorophenyl)cyclopropyl]methyl-methylamino]-hydroxymethyl]cyclohexyl]oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The IUPAC name of 5-[[1-[[[1-(2-chlorophenyl)cyclopropyl]methyl-methylamino]-hydroxymethyl]cyclohexyl]oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 90805817) is 5-[[1-[[[1-(2-chlorophenyl)cyclopropyl]methyl-methylamino]-hydroxymethyl]cyclohexyl]oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

What is the SMILES notation for 5-[[1-[[[1-(2-chlorophenyl)cyclopropyl]methyl-methylamino]-hydroxymethyl]cyclohexyl]oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The canonical SMILES for 5-[[1-[[[1-(2-chlorophenyl)cyclopropyl]methyl-methylamino]-hydroxymethyl]cyclohexyl]oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CN(CC1(c2ccccc2Cl)CC1)C(O)C1(OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)CCCCC1.

What is the InChIKey of 5-[[1-[[[1-(2-chlorophenyl)cyclopropyl]methyl-methylamino]-hydroxymethyl]cyclohexyl]oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The InChIKey is TULQWOCDFZOZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O3/c1-35(20-29(16-17-29)23-12-6-7-13-24(23)31)27(38)30(14-8-3-9-15-30)39-19-22-18-25(37)36-28(32-22)33-26(34-36)21-10-4-2-5-11-21/h2,4-7,10-13,18,27,38H,3,8-9,14-17,19-20H2,1H3,(H,32,33,34).

What are the key properties of 5-[[1-[[[1-(2-chlorophenyl)cyclopropyl]methyl-methylamino]-hydroxymethyl]cyclohexyl]oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

5-[[1-[[[1-(2-chlorophenyl)cyclopropyl]methyl-methylamino]-hydroxymethyl]cyclohexyl]oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 548.09 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[[[1-(2-chlorophenyl)cyclopropyl]methyl-methylamino]-hydroxymethyl]cyclohexyl]oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 90805817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).