7-[3-(dibutylamino)propyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione

C25H35FN4O4 — CID 54683920

IUPAC7-[3-(dibutylamino)propyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
SMILESCCCCN(CCCC)CCCn1c(=O)c(O)c2n(c1=O)CCN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C25H35FN4O4/c1-3-5-12-27(13-6-4-2)14-7-15-30-24(33)22(31)21-23(32)28(16-17-29(21)25(30)34)18-19-8-10-20(26)11-9-19/h8-11,31H,3-7,12-18H2,1-2H3
InChIKeyUZBYVWOINOUSNN-UHFFFAOYSA-N
MW474.58 g/mol
LogP2.80
Rot. Bonds12

About 7-[3-(dibutylamino)propyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione

7-[3-(dibutylamino)propyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione (PubChem CID 54683920) has the molecular formula C25H35FN4O4 and a molecular weight of 474.58 g/mol. Its IUPAC name is 7-[3-(dibutylamino)propyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione.

Molecular Properties

Compound Name7-[3-(dibutylamino)propyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
PubChem CID54683920
Molecular FormulaC25H35FN4O4
Molecular Weight474.58 g/mol
Exact Mass474.26
IUPAC Name7-[3-(dibutylamino)propyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
SMILESCCCCN(CCCC)CCCn1c(=O)c(O)c2n(c1=O)CCN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C25H35FN4O4/c1-3-5-12-27(13-6-4-2)14-7-15-30-24(33)22(31)21-23(32)28(16-17-29(21)25(30)34)18-19-8-10-20(26)11-9-19/h8-11,31H,3-7,12-18H2,1-2H3
InChIKeyUZBYVWOINOUSNN-UHFFFAOYSA-N
XLogP2.80
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N8-ethyl-N2-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2,8-dicarboxamide
CID 54686314
3-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-(2-phenylethyl)-9aH-pyrido[1,2-a]pyrimidin-2-one
CID 137636868
2-[(4-Fluorophenyl)methyl]-9-hydroxy-7-tetrahydrothiopyran-4-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54676801
2-[(3-Chloro-4-fluoro-phenyl)methyl]-9-hydroxy-7-isopropyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54677949
2-[(4-Fluorophenyl)methyl]-9-hydroxy-7-(4-hydroxycyclohexyl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54678887
7-(1-Acetyl-3-piperidyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54678891
2-[(4-fluorophenyl)methyl]-9-hydroxy-7-[(1R,2S)-2-phenylcyclopropyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54680884
2-[(2-Chloro-4-fluoro-phenyl)methyl]-9-hydroxy-7-isopropyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54681839
2-[(4-Fluorophenyl)methyl]-9-hydroxy-7-[(1-morpholinocyclopentyl)methyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54681857
7-Cyclohexyl-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54683958
2-[(4-Fluorophenyl)methyl]-9-hydroxy-7-tetrahydropyran-4-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54683959
7-benzyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-4,6-dioxo-8,9-dihydropyrimido[1,6-a]pyrimidine-2-carboxamide
CID 54684211

Frequently Asked Questions

What is the IUPAC name of 7-[3-(dibutylamino)propyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
The IUPAC name of 7-[3-(dibutylamino)propyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione (CID 54683920) is 7-[3-(dibutylamino)propyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione.
What is the SMILES notation for 7-[3-(dibutylamino)propyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
The canonical SMILES for 7-[3-(dibutylamino)propyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione is CCCCN(CCCC)CCCn1c(=O)c(O)c2n(c1=O)CCN(Cc1ccc(F)cc1)C2=O.
What is the InChIKey of 7-[3-(dibutylamino)propyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
The InChIKey is UZBYVWOINOUSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN4O4/c1-3-5-12-27(13-6-4-2)14-7-15-30-24(33)22(31)21-23(32)28(16-17-29(21)25(30)34)18-19-8-10-20(26)11-9-19/h8-11,31H,3-7,12-18H2,1-2H3.
What are the key properties of 7-[3-(dibutylamino)propyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
7-[3-(dibutylamino)propyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione has a molecular weight of 474.58 g/mol, XLogP of 2.80, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(dibutylamino)propyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione is sourced from PubChem (CID 54683920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).