5-[(4-fluorophenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-6-hydroxy-3-methyl-2-methylsulfanylpyrimidin-4-one

C19H19FN4O4S2 — CID 135403427

IUPAC5-[(4-fluorophenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-6-hydroxy-3-methyl-2-methylsulfanylpyrimidin-4-one
SMILESCSc1nc(O)c(C(c2ccc(F)cc2)c2c(O)nc(SC)n(C)c2=O)c(=O)n1C
InChIInChI=1S/C19H19FN4O4S2/c1-23-16(27)12(14(25)21-18(23)29-3)11(9-5-7-10(20)8-6-9)13-15(26)22-19(30-4)24(2)17(13)28/h5-8,11,25-26H,1-4H3
InChIKeyRNAWPTPPLZGXLA-UHFFFAOYSA-N
MW450.52 g/mol
LogP2.05
Rot. Bonds5

About 5-[(4-fluorophenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-6-hydroxy-3-methyl-2-methylsulfanylpyrimidin-4-one

5-[(4-fluorophenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-6-hydroxy-3-methyl-2-methylsulfanylpyrimidin-4-one (PubChem CID 135403427) has the molecular formula C19H19FN4O4S2 and a molecular weight of 450.52 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-6-hydroxy-3-methyl-2-methylsulfanylpyrimidin-4-one.

Molecular Properties

Compound Name5-[(4-fluorophenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-6-hydroxy-3-methyl-2-methylsulfanylpyrimidin-4-one
PubChem CID135403427
Molecular FormulaC19H19FN4O4S2
Molecular Weight450.52 g/mol
Exact Mass450.08
IUPAC Name5-[(4-fluorophenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-6-hydroxy-3-methyl-2-methylsulfanylpyrimidin-4-one
SMILESCSc1nc(O)c(C(c2ccc(F)cc2)c2c(O)nc(SC)n(C)c2=O)c(=O)n1C
InChIInChI=1S/C19H19FN4O4S2/c1-23-16(27)12(14(25)21-18(23)29-3)11(9-5-7-10(20)8-6-9)13-15(26)22-19(30-4)24(2)17(13)28/h5-8,11,25-26H,1-4H3
InChIKeyRNAWPTPPLZGXLA-UHFFFAOYSA-N
XLogP2.05
TPSA110.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

6,6'-((4-fluorophenyl)methylene)bis(7-hydroxy-2H-thiazolo[3,2-a]pyrimidin-5(3H)-one)
CID 135478180
5,5'-(Phenylmethylene)bis[2-(methylthio)-4,6-pyrimidinediol]
CID 2928718
6,6'-(phenylmethylene)bis(7-hydroxy-2H-thiazolo[3,2-a]pyrimidin-5(3H)-one)
CID 135476856
Stk053285
CID 4578840
7,7'-((4-fluorophenyl)methylene)bis(8-hydroxy-3,4-dihydropyrimido[2,1-b][1,3]thiazin-6(2H)-one)
CID 135450330
5,5'-[(4-Methylphenyl)methylene]bis[2-(methylthio)-4,6-pyrimidinediol]
CID 2929270
6,6'-(p-tolylmethylene)bis(7-hydroxy-2H-thiazolo[3,2-a]pyrimidin-5(3H)-one)
CID 135401480
7,7'-(phenylmethylene)bis(8-hydroxy-3,4-dihydropyrimido[2,1-b][1,3]thiazin-6(2H)-one)
CID 135427821
5-{(4-fluorophenyl)[4-hydroxy-2-(methylsulfanyl)-6-oxo-1,6-dihydro-5-pyrimidinyl]methyl}-6-hydroxy-2-(methylsulfanyl)-4(3H)-pyrimidinone
CID 2930389
5-(diphenylmethyl)-6-hydroxy-2-(methylthio)-4(1H)-pyrimidinone
CID 2836567
Cambridge id 5989700
CID 135402168
3,8-Dimethyl-5-phenyl-2-propylsulfanyl-5,6-dihydropyrido[2,3-d]pyrimidine-4,7-dione
CID 177645383

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-6-hydroxy-3-methyl-2-methylsulfanylpyrimidin-4-one?
The IUPAC name of 5-[(4-fluorophenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-6-hydroxy-3-methyl-2-methylsulfanylpyrimidin-4-one (CID 135403427) is 5-[(4-fluorophenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-6-hydroxy-3-methyl-2-methylsulfanylpyrimidin-4-one.
What is the SMILES notation for 5-[(4-fluorophenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-6-hydroxy-3-methyl-2-methylsulfanylpyrimidin-4-one?
The canonical SMILES for 5-[(4-fluorophenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-6-hydroxy-3-methyl-2-methylsulfanylpyrimidin-4-one is CSc1nc(O)c(C(c2ccc(F)cc2)c2c(O)nc(SC)n(C)c2=O)c(=O)n1C.
What is the InChIKey of 5-[(4-fluorophenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-6-hydroxy-3-methyl-2-methylsulfanylpyrimidin-4-one?
The InChIKey is RNAWPTPPLZGXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O4S2/c1-23-16(27)12(14(25)21-18(23)29-3)11(9-5-7-10(20)8-6-9)13-15(26)22-19(30-4)24(2)17(13)28/h5-8,11,25-26H,1-4H3.
What are the key properties of 5-[(4-fluorophenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-6-hydroxy-3-methyl-2-methylsulfanylpyrimidin-4-one?
5-[(4-fluorophenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-6-hydroxy-3-methyl-2-methylsulfanylpyrimidin-4-one has a molecular weight of 450.52 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-6-hydroxy-3-methyl-2-methylsulfanylpyrimidin-4-one is sourced from PubChem (CID 135403427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).