6-cyclopentyl-3-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-6-[2-(4-phenylmethoxyphenyl)ethyl]oxane-2,4-dione

C32H36N4O4S — CID 91462054

About 6-cyclopentyl-3-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-6-[2-(4-phenylmethoxyphenyl)ethyl]oxane-2,4-dione

6-cyclopentyl-3-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-6-[2-(4-phenylmethoxyphenyl)ethyl]oxane-2,4-dione (PubChem CID 91462054) has the molecular formula C32H36N4O4S and a molecular weight of 572.73 g/mol. Its IUPAC name is 6-cyclopentyl-3-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-6-[2-(4-phenylmethoxyphenyl)ethyl]oxane-2,4-dione.

Molecular Properties

• Compound Name: 6-cyclopentyl-3-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-6-[2-(4-phenylmethoxyphenyl)ethyl]oxane-2,4-dione
• PubChem CID: 91462054
• Molecular Formula: C32H36N4O4S
• Molecular Weight: 572.73 g/mol
• Exact Mass: 572.25
• IUPAC Name: 6-cyclopentyl-3-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-6-[2-(4-phenylmethoxyphenyl)ethyl]oxane-2,4-dione
• SMILES: CC1=CC(C)=NC2N=C(SC3C(=O)CC(CCc4ccc(OCc5ccccc5)cc4)(C4CCCC4)OC3=O)NN12
• InChI: InChI=1S/C32H36N4O4S/c1-21-18-22(2)36-30(33-21)34-31(35-36)41-28-27(37)19-32(40-29(28)38,25-10-6-7-11-25)17-16-23-12-14-26(15-13-23)39-20-24-8-4-3-5-9-24/h3-5,8-9,12-15,18,25,28,30H,6-7,10-11,16-17,19-20H2,1-2H3,(H,34,35)
• InChIKey: DQGFQAMHGZMQTI-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.73
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-3-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-6-[2-(4-phenylmethoxyphenyl)ethyl]oxane-2,4-dione?

The IUPAC name of 6-cyclopentyl-3-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-6-[2-(4-phenylmethoxyphenyl)ethyl]oxane-2,4-dione (CID 91462054) is 6-cyclopentyl-3-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-6-[2-(4-phenylmethoxyphenyl)ethyl]oxane-2,4-dione.

What is the SMILES notation for 6-cyclopentyl-3-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-6-[2-(4-phenylmethoxyphenyl)ethyl]oxane-2,4-dione?

The canonical SMILES for 6-cyclopentyl-3-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-6-[2-(4-phenylmethoxyphenyl)ethyl]oxane-2,4-dione is CC1=CC(C)=NC2N=C(SC3C(=O)CC(CCc4ccc(OCc5ccccc5)cc4)(C4CCCC4)OC3=O)NN12.

What is the InChIKey of 6-cyclopentyl-3-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-6-[2-(4-phenylmethoxyphenyl)ethyl]oxane-2,4-dione?

The InChIKey is DQGFQAMHGZMQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O4S/c1-21-18-22(2)36-30(33-21)34-31(35-36)41-28-27(37)19-32(40-29(28)38,25-10-6-7-11-25)17-16-23-12-14-26(15-13-23)39-20-24-8-4-3-5-9-24/h3-5,8-9,12-15,18,25,28,30H,6-7,10-11,16-17,19-20H2,1-2H3,(H,34,35).

What are the key properties of 6-cyclopentyl-3-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-6-[2-(4-phenylmethoxyphenyl)ethyl]oxane-2,4-dione?

6-cyclopentyl-3-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-6-[2-(4-phenylmethoxyphenyl)ethyl]oxane-2,4-dione has a molecular weight of 572.73 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopentyl-3-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-6-[2-(4-phenylmethoxyphenyl)ethyl]oxane-2,4-dione is sourced from PubChem (CID 91462054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).