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

C20H22N4O4S2 — CID 135452691

IUPAC6-hydroxy-5-[(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)-(4-methylphenyl)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one
SMILESCSc1nc(O)c(C(c2ccc(C)cc2)c2c(O)nc(SC)n(C)c2=O)c(=O)n1C
InChIInChI=1S/C20H22N4O4S2/c1-10-6-8-11(9-7-10)12(13-15(25)21-19(29-4)23(2)17(13)27)14-16(26)22-20(30-5)24(3)18(14)28/h6-9,12,25-26H,1-5H3
InChIKeyQOVBSQJOBMHJFB-UHFFFAOYSA-N
MW446.55 g/mol
LogP2.22
Rot. Bonds5

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

6-hydroxy-5-[(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)-(4-methylphenyl)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one (PubChem CID 135452691) has the molecular formula C20H22N4O4S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is 6-hydroxy-5-[(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)-(4-methylphenyl)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-[(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)-(4-methylphenyl)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one
PubChem CID135452691
Molecular FormulaC20H22N4O4S2
Molecular Weight446.55 g/mol
Exact Mass446.11
IUPAC Name6-hydroxy-5-[(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)-(4-methylphenyl)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one
SMILESCSc1nc(O)c(C(c2ccc(C)cc2)c2c(O)nc(SC)n(C)c2=O)c(=O)n1C
InChIInChI=1S/C20H22N4O4S2/c1-10-6-8-11(9-7-10)12(13-15(25)21-19(29-4)23(2)17(13)27)14-16(26)22-20(30-5)24(3)18(14)28/h6-9,12,25-26H,1-5H3
InChIKeyQOVBSQJOBMHJFB-UHFFFAOYSA-N
XLogP2.22
TPSA110.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)-(4-methylphenyl)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-[(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)-(4-methylphenyl)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one (CID 135452691) is 6-hydroxy-5-[(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)-(4-methylphenyl)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-[(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)-(4-methylphenyl)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-[(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)-(4-methylphenyl)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one is CSc1nc(O)c(C(c2ccc(C)cc2)c2c(O)nc(SC)n(C)c2=O)c(=O)n1C.
What is the InChIKey of 6-hydroxy-5-[(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)-(4-methylphenyl)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one?
The InChIKey is QOVBSQJOBMHJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S2/c1-10-6-8-11(9-7-10)12(13-15(25)21-19(29-4)23(2)17(13)27)14-16(26)22-20(30-5)24(3)18(14)28/h6-9,12,25-26H,1-5H3.
What are the key properties of 6-hydroxy-5-[(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)-(4-methylphenyl)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one?
6-hydroxy-5-[(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)-(4-methylphenyl)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one has a molecular weight of 446.55 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)-(4-methylphenyl)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one is sourced from PubChem (CID 135452691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).