2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-[2-(4-methoxy-3-methylphenyl)ethyl]-3H-pyran-6-one

C28H34N4O4 — CID 54736489

About 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-[2-(4-methoxy-3-methylphenyl)ethyl]-3H-pyran-6-one

2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-[2-(4-methoxy-3-methylphenyl)ethyl]-3H-pyran-6-one (PubChem CID 54736489) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-[2-(4-methoxy-3-methylphenyl)ethyl]-3H-pyran-6-one.

Molecular Properties

• Compound Name: 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-[2-(4-methoxy-3-methylphenyl)ethyl]-3H-pyran-6-one
• PubChem CID: 54736489
• Molecular Formula: C28H34N4O4
• Molecular Weight: 490.60 g/mol
• Exact Mass: 490.26
• IUPAC Name: 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-[2-(4-methoxy-3-methylphenyl)ethyl]-3H-pyran-6-one
• SMILES: COc1ccc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc1C
• InChI: InChI=1S/C28H34N4O4/c1-17-13-20(9-10-24(17)35-4)11-12-28(21-7-5-6-8-21)16-23(33)22(26(34)36-28)15-25-30-27-29-18(2)14-19(3)32(27)31-25/h9-10,13-14,21,33H,5-8,11-12,15-16H2,1-4H3
• InChIKey: UWMHHITWNTYEOM-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 98.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.60
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-[2-(4-methoxy-3-methylphenyl)ethyl]-3H-pyran-6-one?

The IUPAC name of 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-[2-(4-methoxy-3-methylphenyl)ethyl]-3H-pyran-6-one (CID 54736489) is 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-[2-(4-methoxy-3-methylphenyl)ethyl]-3H-pyran-6-one.

What is the SMILES notation for 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-[2-(4-methoxy-3-methylphenyl)ethyl]-3H-pyran-6-one?

The canonical SMILES for 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-[2-(4-methoxy-3-methylphenyl)ethyl]-3H-pyran-6-one is COc1ccc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc1C.

What is the InChIKey of 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-[2-(4-methoxy-3-methylphenyl)ethyl]-3H-pyran-6-one?

The InChIKey is UWMHHITWNTYEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-17-13-20(9-10-24(17)35-4)11-12-28(21-7-5-6-8-21)16-23(33)22(26(34)36-28)15-25-30-27-29-18(2)14-19(3)32(27)31-25/h9-10,13-14,21,33H,5-8,11-12,15-16H2,1-4H3.

What are the key properties of 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-[2-(4-methoxy-3-methylphenyl)ethyl]-3H-pyran-6-one?

2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-[2-(4-methoxy-3-methylphenyl)ethyl]-3H-pyran-6-one has a molecular weight of 490.60 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-[2-(4-methoxy-3-methylphenyl)ethyl]-3H-pyran-6-one is sourced from PubChem (CID 54736489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).