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

C22H23ClF3N3O3 — CID 86725838

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

6-[[1-(4-chlorophenyl)cyclopentyl]methyl]-9-hydroxy-2-(1,1,1-trifluoropropan-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione (PubChem CID 86725838) has the molecular formula C22H23ClF3N3O3 and a molecular weight of 469.89 g/mol. Its IUPAC name is 6-[[1-(4-chlorophenyl)cyclopentyl]methyl]-9-hydroxy-2-(1,1,1-trifluoropropan-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione.

Molecular Properties

• Compound Name: 6-[[1-(4-chlorophenyl)cyclopentyl]methyl]-9-hydroxy-2-(1,1,1-trifluoropropan-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
• PubChem CID: 86725838
• Molecular Formula: C22H23ClF3N3O3
• Molecular Weight: 469.89 g/mol
• Exact Mass: 469.14
• IUPAC Name: 6-[[1-(4-chlorophenyl)cyclopentyl]methyl]-9-hydroxy-2-(1,1,1-trifluoropropan-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
• SMILES: CC(N1CCn2c(CC3(c4ccc(Cl)cc4)CCCC3)nc(=O)c(O)c2C1=O)C(F)(F)F
• InChI: InChI=1S/C22H23ClF3N3O3/c1-13(22(24,25)26)28-10-11-29-16(27-19(31)18(30)17(29)20(28)32)12-21(8-2-3-9-21)14-4-6-15(23)7-5-14/h4-7,13,30H,2-3,8-12H2,1H3
• InChIKey: QMLZWBCYFYFFKQ-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.89
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-[[1-(4-chlorophenyl)cyclopentyl]methyl]-9-hydroxy-2-(1,1,1-trifluoropropan-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione (CID 86725838) is 6-[[1-(4-chlorophenyl)cyclopentyl]methyl]-9-hydroxy-2-(1,1,1-trifluoropropan-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione.

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

The canonical SMILES for 6-[[1-(4-chlorophenyl)cyclopentyl]methyl]-9-hydroxy-2-(1,1,1-trifluoropropan-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione is CC(N1CCn2c(CC3(c4ccc(Cl)cc4)CCCC3)nc(=O)c(O)c2C1=O)C(F)(F)F.

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

The InChIKey is QMLZWBCYFYFFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N3O3/c1-13(22(24,25)26)28-10-11-29-16(27-19(31)18(30)17(29)20(28)32)12-21(8-2-3-9-21)14-4-6-15(23)7-5-14/h4-7,13,30H,2-3,8-12H2,1H3.

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

6-[[1-(4-chlorophenyl)cyclopentyl]methyl]-9-hydroxy-2-(1,1,1-trifluoropropan-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione has a molecular weight of 469.89 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-(4-chlorophenyl)cyclopentyl]methyl]-9-hydroxy-2-(1,1,1-trifluoropropan-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione is sourced from PubChem (CID 86725838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).