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

C21H24FN3O3S — CID 54692279

IUPAC7-(cyclohexylmethyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-6-sulfanylidene-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
SMILESO=C1c2c(O)c(=O)n(CC3CCCCC3)c(=S)n2CCN1Cc1ccc(F)cc1
InChIInChI=1S/C21H24FN3O3S/c22-16-8-6-15(7-9-16)12-23-10-11-24-17(19(23)27)18(26)20(28)25(21(24)29)13-14-4-2-1-3-5-14/h6-9,14,26H,1-5,10-13H2
InChIKeyXCCMBHNPHZTCHA-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.46
Rot. Bonds4

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

7-(cyclohexylmethyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-6-sulfanylidene-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione (PubChem CID 54692279) has the molecular formula C21H24FN3O3S and a molecular weight of 417.51 g/mol. Its IUPAC name is 7-(cyclohexylmethyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-6-sulfanylidene-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione.

Molecular Properties

Compound Name7-(cyclohexylmethyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-6-sulfanylidene-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
PubChem CID54692279
Molecular FormulaC21H24FN3O3S
Molecular Weight417.51 g/mol
Exact Mass417.15
IUPAC Name7-(cyclohexylmethyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-6-sulfanylidene-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
SMILESO=C1c2c(O)c(=O)n(CC3CCCCC3)c(=S)n2CCN1Cc1ccc(F)cc1
InChIInChI=1S/C21H24FN3O3S/c22-16-8-6-15(7-9-16)12-23-10-11-24-17(19(23)27)18(26)20(28)25(21(24)29)13-14-4-2-1-3-5-14/h6-9,14,26H,1-5,10-13H2
InChIKeyXCCMBHNPHZTCHA-UHFFFAOYSA-N
XLogP3.46
TPSA67.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

US10202379, Reference Example 190
CID 67471570
2-[(4-Fluorophenyl)methyl]-9-hydroxy-7-tetrahydrothiopyran-4-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54676801
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-[(4-Fluorophenyl)methyl]-9-hydroxy-7-[(1-morpholinocyclopentyl)methyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54681857
7-[3-(Dibutylamino)propyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54683920
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
2-[(4-fluorophenyl)methyl]-9-hydroxy-7-[(1R,2S)-2-hydroxycyclohexyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54685065
4-[2-[Benzyl(methyl)amino]ethyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-7-isopropyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54685081
7-(1-Benzyl-2-oxo-azepan-3-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54685082

Frequently Asked Questions

What is the IUPAC name of 7-(cyclohexylmethyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-6-sulfanylidene-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
The IUPAC name of 7-(cyclohexylmethyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-6-sulfanylidene-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione (CID 54692279) is 7-(cyclohexylmethyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-6-sulfanylidene-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione.
What is the SMILES notation for 7-(cyclohexylmethyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-6-sulfanylidene-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
The canonical SMILES for 7-(cyclohexylmethyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-6-sulfanylidene-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione is O=C1c2c(O)c(=O)n(CC3CCCCC3)c(=S)n2CCN1Cc1ccc(F)cc1.
What is the InChIKey of 7-(cyclohexylmethyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-6-sulfanylidene-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
The InChIKey is XCCMBHNPHZTCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3S/c22-16-8-6-15(7-9-16)12-23-10-11-24-17(19(23)27)18(26)20(28)25(21(24)29)13-14-4-2-1-3-5-14/h6-9,14,26H,1-5,10-13H2.
What are the key properties of 7-(cyclohexylmethyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-6-sulfanylidene-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
7-(cyclohexylmethyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-6-sulfanylidene-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione has a molecular weight of 417.51 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclohexylmethyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-6-sulfanylidene-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione is sourced from PubChem (CID 54692279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).