6-[[1-(3,5-dimethylphenyl)cyclopentyl]-hydroxymethyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione

C28H30FN3O4 — CID 130451453

About 6-[[1-(3,5-dimethylphenyl)cyclopentyl]-hydroxymethyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione

6-[[1-(3,5-dimethylphenyl)cyclopentyl]-hydroxymethyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione (PubChem CID 130451453) has the molecular formula C28H30FN3O4 and a molecular weight of 491.56 g/mol. Its IUPAC name is 6-[[1-(3,5-dimethylphenyl)cyclopentyl]-hydroxymethyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione.

Molecular Properties

• Compound Name: 6-[[1-(3,5-dimethylphenyl)cyclopentyl]-hydroxymethyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
• PubChem CID: 130451453
• Molecular Formula: C28H30FN3O4
• Molecular Weight: 491.56 g/mol
• Exact Mass: 491.22
• IUPAC Name: 6-[[1-(3,5-dimethylphenyl)cyclopentyl]-hydroxymethyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
• SMILES: Cc1cc(C)cc(C2(C(O)c3nc(=O)c(O)c4n3CCN(Cc3ccc(F)cc3)C4=O)CCCC2)c1
• InChI: InChI=1S/C28H30FN3O4/c1-17-13-18(2)15-20(14-17)28(9-3-4-10-28)24(34)25-30-26(35)23(33)22-27(36)31(11-12-32(22)25)16-19-5-7-21(29)8-6-19/h5-8,13-15,24,33-34H,3-4,9-12,16H2,1-2H3
• InChIKey: GYYZSEUWAOYQMF-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 95.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.56
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[[1-(3,5-dimethylphenyl)cyclopentyl]-hydroxymethyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?

The IUPAC name of 6-[[1-(3,5-dimethylphenyl)cyclopentyl]-hydroxymethyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione (CID 130451453) is 6-[[1-(3,5-dimethylphenyl)cyclopentyl]-hydroxymethyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione.

What is the SMILES notation for 6-[[1-(3,5-dimethylphenyl)cyclopentyl]-hydroxymethyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?

The canonical SMILES for 6-[[1-(3,5-dimethylphenyl)cyclopentyl]-hydroxymethyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione is Cc1cc(C)cc(C2(C(O)c3nc(=O)c(O)c4n3CCN(Cc3ccc(F)cc3)C4=O)CCCC2)c1.

What is the InChIKey of 6-[[1-(3,5-dimethylphenyl)cyclopentyl]-hydroxymethyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?

The InChIKey is GYYZSEUWAOYQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O4/c1-17-13-18(2)15-20(14-17)28(9-3-4-10-28)24(34)25-30-26(35)23(33)22-27(36)31(11-12-32(22)25)16-19-5-7-21(29)8-6-19/h5-8,13-15,24,33-34H,3-4,9-12,16H2,1-2H3.

What are the key properties of 6-[[1-(3,5-dimethylphenyl)cyclopentyl]-hydroxymethyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?

6-[[1-(3,5-dimethylphenyl)cyclopentyl]-hydroxymethyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione has a molecular weight of 491.56 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-(3,5-dimethylphenyl)cyclopentyl]-hydroxymethyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione is sourced from PubChem (CID 130451453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).