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

C20H22FN3O4 — CID 54683958

IUPAC7-cyclohexyl-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
SMILESO=C1c2c(O)c(=O)n(C3CCCCC3)c(=O)n2CCN1Cc1ccc(F)cc1
InChIInChI=1S/C20H22FN3O4/c21-14-8-6-13(7-9-14)12-22-10-11-23-16(18(22)26)17(25)19(27)24(20(23)28)15-4-2-1-3-5-15/h6-9,15,25H,1-5,10-12H2
InChIKeyJYXGXPKEPBINBT-UHFFFAOYSA-N
MW387.41 g/mol
LogP2.02
Rot. Bonds3

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

7-cyclohexyl-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione (PubChem CID 54683958) has the molecular formula C20H22FN3O4 and a molecular weight of 387.41 g/mol. Its IUPAC name is 7-cyclohexyl-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione.

Molecular Properties

Compound Name7-cyclohexyl-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
PubChem CID54683958
Molecular FormulaC20H22FN3O4
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC Name7-cyclohexyl-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
SMILESO=C1c2c(O)c(=O)n(C3CCCCC3)c(=O)n2CCN1Cc1ccc(F)cc1
InChIInChI=1S/C20H22FN3O4/c21-14-8-6-13(7-9-14)12-22-10-11-23-16(18(22)26)17(25)19(27)24(20(23)28)15-4-2-1-3-5-15/h6-9,15,25H,1-5,10-12H2
InChIKeyJYXGXPKEPBINBT-UHFFFAOYSA-N
XLogP2.02
TPSA84.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-piperidin-1-ylpyrimidine-2,4-dione
CID 67144367
3-benzyl-5-hydroxy-2,4-dioxo-N-(4-phenylcyclohexyl)-1H-pyrimidine-6-carboxamide
CID 117926681
3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(2-methylpiperidin-1-yl)pyrimidine-2,4-dione
CID 67143740
US10202379, Reference Example 190
CID 67471570
US10202379, Reference Example 649
CID 117969064
(2R,11Z)-6-fluoro-17-hydroxy-2-phenyl-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione
CID 164607564
(2S,11Z)-6-fluoro-17-hydroxy-2-phenyl-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione
CID 164607565
US10202379, Reference Example 368
CID 70368761
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

Frequently Asked Questions

What is the IUPAC name of 7-cyclohexyl-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
The IUPAC name of 7-cyclohexyl-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione (CID 54683958) is 7-cyclohexyl-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione.
What is the SMILES notation for 7-cyclohexyl-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
The canonical SMILES for 7-cyclohexyl-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione is O=C1c2c(O)c(=O)n(C3CCCCC3)c(=O)n2CCN1Cc1ccc(F)cc1.
What is the InChIKey of 7-cyclohexyl-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
The InChIKey is JYXGXPKEPBINBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O4/c21-14-8-6-13(7-9-14)12-22-10-11-23-16(18(22)26)17(25)19(27)24(20(23)28)15-4-2-1-3-5-15/h6-9,15,25H,1-5,10-12H2.
What are the key properties of 7-cyclohexyl-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
7-cyclohexyl-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione has a molecular weight of 387.41 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohexyl-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione is sourced from PubChem (CID 54683958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).