methyl 2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-3,4-dihydropyrazino[1,2-c]pyrimidin-7-yl]-4-methylsulfanylbutanoate

C20H22FN3O6S — CID 54678894

IUPACmethyl 2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-3,4-dihydropyrazino[1,2-c]pyrimidin-7-yl]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)n1c(=O)c(O)c2n(c1=O)CCN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C20H22FN3O6S/c1-30-19(28)14(7-10-31-2)24-18(27)16(25)15-17(26)22(8-9-23(15)20(24)29)11-12-3-5-13(21)6-4-12/h3-6,14,25H,7-11H2,1-2H3
InChIKeyRKESOOXHBCVHJL-UHFFFAOYSA-N
MW451.48 g/mol
LogP0.98
Rot. Bonds7

About methyl 2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-3,4-dihydropyrazino[1,2-c]pyrimidin-7-yl]-4-methylsulfanylbutanoate

methyl 2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-3,4-dihydropyrazino[1,2-c]pyrimidin-7-yl]-4-methylsulfanylbutanoate (PubChem CID 54678894) has the molecular formula C20H22FN3O6S and a molecular weight of 451.48 g/mol. Its IUPAC name is methyl 2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-3,4-dihydropyrazino[1,2-c]pyrimidin-7-yl]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-3,4-dihydropyrazino[1,2-c]pyrimidin-7-yl]-4-methylsulfanylbutanoate
PubChem CID54678894
Molecular FormulaC20H22FN3O6S
Molecular Weight451.48 g/mol
Exact Mass451.12
IUPAC Namemethyl 2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-3,4-dihydropyrazino[1,2-c]pyrimidin-7-yl]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)n1c(=O)c(O)c2n(c1=O)CCN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C20H22FN3O6S/c1-30-19(28)14(7-10-31-2)24-18(27)16(25)15-17(26)22(8-9-23(15)20(24)29)11-12-3-5-13(21)6-4-12/h3-6,14,25H,7-11H2,1-2H3
InChIKeyRKESOOXHBCVHJL-UHFFFAOYSA-N
XLogP0.98
TPSA110.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-3,4-dihydropyrazino[1,2-c]pyrimidin-7-yl]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-3,4-dihydropyrazino[1,2-c]pyrimidin-7-yl]-4-methylsulfanylbutanoate (CID 54678894) is methyl 2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-3,4-dihydropyrazino[1,2-c]pyrimidin-7-yl]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-3,4-dihydropyrazino[1,2-c]pyrimidin-7-yl]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-3,4-dihydropyrazino[1,2-c]pyrimidin-7-yl]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)n1c(=O)c(O)c2n(c1=O)CCN(Cc1ccc(F)cc1)C2=O.
What is the InChIKey of methyl 2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-3,4-dihydropyrazino[1,2-c]pyrimidin-7-yl]-4-methylsulfanylbutanoate?
The InChIKey is RKESOOXHBCVHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O6S/c1-30-19(28)14(7-10-31-2)24-18(27)16(25)15-17(26)22(8-9-23(15)20(24)29)11-12-3-5-13(21)6-4-12/h3-6,14,25H,7-11H2,1-2H3.
What are the key properties of methyl 2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-3,4-dihydropyrazino[1,2-c]pyrimidin-7-yl]-4-methylsulfanylbutanoate?
methyl 2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-3,4-dihydropyrazino[1,2-c]pyrimidin-7-yl]-4-methylsulfanylbutanoate has a molecular weight of 451.48 g/mol, XLogP of 0.98, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-3,4-dihydropyrazino[1,2-c]pyrimidin-7-yl]-4-methylsulfanylbutanoate is sourced from PubChem (CID 54678894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).