9-butoxy-6-[[1-(4-chlorophenyl)cyclopentyl]methyl]-2-(1,1,1-trifluoropropan-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione

C26H31ClF3N3O3 — CID 90274825

About 9-butoxy-6-[[1-(4-chlorophenyl)cyclopentyl]methyl]-2-(1,1,1-trifluoropropan-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione

9-butoxy-6-[[1-(4-chlorophenyl)cyclopentyl]methyl]-2-(1,1,1-trifluoropropan-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione (PubChem CID 90274825) has the molecular formula C26H31ClF3N3O3 and a molecular weight of 526.00 g/mol. Its IUPAC name is 9-butoxy-6-[[1-(4-chlorophenyl)cyclopentyl]methyl]-2-(1,1,1-trifluoropropan-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione.

Molecular Properties

• Compound Name: 9-butoxy-6-[[1-(4-chlorophenyl)cyclopentyl]methyl]-2-(1,1,1-trifluoropropan-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
• PubChem CID: 90274825
• Molecular Formula: C26H31ClF3N3O3
• Molecular Weight: 526.00 g/mol
• Exact Mass: 525.20
• IUPAC Name: 9-butoxy-6-[[1-(4-chlorophenyl)cyclopentyl]methyl]-2-(1,1,1-trifluoropropan-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
• SMILES: CCCCOc1c2n(c(CC3(c4ccc(Cl)cc4)CCCC3)nc1=O)CCN(C(C)C(F)(F)F)C2=O
• InChI: InChI=1S/C26H31ClF3N3O3/c1-3-4-15-36-22-21-24(35)32(17(2)26(28,29)30)13-14-33(21)20(31-23(22)34)16-25(11-5-6-12-25)18-7-9-19(27)10-8-18/h7-10,17H,3-6,11-16H2,1-2H3
• InChIKey: WQTKMLKXXPXOAW-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 64.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.00
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-butoxy-6-[[1-(4-chlorophenyl)cyclopentyl]methyl]-2-(1,1,1-trifluoropropan-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?

The IUPAC name of 9-butoxy-6-[[1-(4-chlorophenyl)cyclopentyl]methyl]-2-(1,1,1-trifluoropropan-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione (CID 90274825) is 9-butoxy-6-[[1-(4-chlorophenyl)cyclopentyl]methyl]-2-(1,1,1-trifluoropropan-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione.

What is the SMILES notation for 9-butoxy-6-[[1-(4-chlorophenyl)cyclopentyl]methyl]-2-(1,1,1-trifluoropropan-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?

The canonical SMILES for 9-butoxy-6-[[1-(4-chlorophenyl)cyclopentyl]methyl]-2-(1,1,1-trifluoropropan-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione is CCCCOc1c2n(c(CC3(c4ccc(Cl)cc4)CCCC3)nc1=O)CCN(C(C)C(F)(F)F)C2=O.

What is the InChIKey of 9-butoxy-6-[[1-(4-chlorophenyl)cyclopentyl]methyl]-2-(1,1,1-trifluoropropan-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?

The InChIKey is WQTKMLKXXPXOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClF3N3O3/c1-3-4-15-36-22-21-24(35)32(17(2)26(28,29)30)13-14-33(21)20(31-23(22)34)16-25(11-5-6-12-25)18-7-9-19(27)10-8-18/h7-10,17H,3-6,11-16H2,1-2H3.

What are the key properties of 9-butoxy-6-[[1-(4-chlorophenyl)cyclopentyl]methyl]-2-(1,1,1-trifluoropropan-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?

9-butoxy-6-[[1-(4-chlorophenyl)cyclopentyl]methyl]-2-(1,1,1-trifluoropropan-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione has a molecular weight of 526.00 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-butoxy-6-[[1-(4-chlorophenyl)cyclopentyl]methyl]-2-(1,1,1-trifluoropropan-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione is sourced from PubChem (CID 90274825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).