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

C19H19ClN4O4S2 — CID 135431916

IUPAC5-[(4-chlorophenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-6-hydroxy-3-methyl-2-methylsulfanylpyrimidin-4-one
SMILESCSc1nc(O)c(C(c2ccc(Cl)cc2)c2c(O)nc(SC)n(C)c2=O)c(=O)n1C
InChIInChI=1S/C19H19ClN4O4S2/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
InChIKeyULFYTBXZVXTGDJ-UHFFFAOYSA-N
MW466.97 g/mol
LogP2.56
Rot. Bonds5

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

5-[(4-chlorophenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-6-hydroxy-3-methyl-2-methylsulfanylpyrimidin-4-one (PubChem CID 135431916) has the molecular formula C19H19ClN4O4S2 and a molecular weight of 466.97 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-6-hydroxy-3-methyl-2-methylsulfanylpyrimidin-4-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-6-hydroxy-3-methyl-2-methylsulfanylpyrimidin-4-one
PubChem CID135431916
Molecular FormulaC19H19ClN4O4S2
Molecular Weight466.97 g/mol
Exact Mass466.05
IUPAC Name5-[(4-chlorophenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-6-hydroxy-3-methyl-2-methylsulfanylpyrimidin-4-one
SMILESCSc1nc(O)c(C(c2ccc(Cl)cc2)c2c(O)nc(SC)n(C)c2=O)c(=O)n1C
InChIInChI=1S/C19H19ClN4O4S2/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
InChIKeyULFYTBXZVXTGDJ-UHFFFAOYSA-N
XLogP2.56
TPSA110.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)-(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-chlorophenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-6-hydroxy-3-methyl-2-methylsulfanylpyrimidin-4-one (CID 135431916) is 5-[(4-chlorophenyl)-(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-chlorophenyl)-(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-chlorophenyl)-(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(Cl)cc2)c2c(O)nc(SC)n(C)c2=O)c(=O)n1C.
What is the InChIKey of 5-[(4-chlorophenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-6-hydroxy-3-methyl-2-methylsulfanylpyrimidin-4-one?
The InChIKey is ULFYTBXZVXTGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O4S2/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-chlorophenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-6-hydroxy-3-methyl-2-methylsulfanylpyrimidin-4-one?
5-[(4-chlorophenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-6-hydroxy-3-methyl-2-methylsulfanylpyrimidin-4-one has a molecular weight of 466.97 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-6-hydroxy-3-methyl-2-methylsulfanylpyrimidin-4-one is sourced from PubChem (CID 135431916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).