4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one

C18H18N4O4S2 — CID 2929270

IUPAC4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(O)c(C(c2ccc(C)cc2)c2c(O)nc(SC)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C18H18N4O4S2/c1-8-4-6-9(7-5-8)10(11-13(23)19-17(27-2)20-14(11)24)12-15(25)21-18(28-3)22-16(12)26/h4-7,10H,1-3H3,(H2,19,20,23,24)(H2,21,22,25,26)
InChIKeyRNYBYGQYCNNBES-UHFFFAOYSA-N
MW418.50 g/mol
LogP2.20
Rot. Bonds5

About 4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one

4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 2929270) has the molecular formula C18H18N4O4S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID2929270
Molecular FormulaC18H18N4O4S2
Molecular Weight418.50 g/mol
Exact Mass418.08
IUPAC Name4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(O)c(C(c2ccc(C)cc2)c2c(O)nc(SC)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C18H18N4O4S2/c1-8-4-6-9(7-5-8)10(11-13(23)19-17(27-2)20-14(11)24)12-15(25)21-18(28-3)22-16(12)26/h4-7,10H,1-3H3,(H2,19,20,23,24)(H2,21,22,25,26)
InChIKeyRNYBYGQYCNNBES-UHFFFAOYSA-N
XLogP2.20
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one with MolForge

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Related Compounds

5-benzyl-2-(ethylsulfanyl)-6-hydroxypyrimidin-4(3H)-one
CID 780368
5-Benzyl-2-(isopropylthio)-4,6-pyrimidinediol
CID 801753
5,5'-(Phenylmethylene)bis[2-(methylthio)-4,6-pyrimidinediol]
CID 2928718
5-(4-fluorophenyl)-4-hydroxy-2-(methylsulfanyl)-5,8-dihydropyrido[2,3-d]pyrimidin-7(6H)-one
CID 135439631
2-(methylsulfanyl)-5-[4-(trifluoromethyl)phenyl]-5,8-dihydropyrido[2,3-d]pyrimidine-4,7(3H,6H)-dione
CID 135439665
5-benzyl-2-(sec-butylthio)-6-hydroxy-4(3H)-pyrimidinone
CID 2843988
7-Hydroxy-6-[(7-hydroxy-5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-(4-methylphenyl)methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 135482566
5-Benzyl-2-(methylsulfanyl)pyrimidine-4,6-diol
CID 661394
5-benzyl-2-(butylthio)-6-hydroxy-4(3H)-pyrimidinone
CID 2238099
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-{(2-chlorophenyl)[4-hydroxy-2-(methylsulfanyl)-6-oxo-1,6-dihydro-5-pyrimidinyl]methyl}-6-hydroxy-2-(methylsulfanyl)-4(3H)-pyrimidinone
CID 4199790
6-Benzyl-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 137174987

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one (CID 2929270) is 4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one is CSc1nc(O)c(C(c2ccc(C)cc2)c2c(O)nc(SC)[nH]c2=O)c(=O)[nH]1.
What is the InChIKey of 4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is RNYBYGQYCNNBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S2/c1-8-4-6-9(7-5-8)10(11-13(23)19-17(27-2)20-14(11)24)12-15(25)21-18(28-3)22-16(12)26/h4-7,10H,1-3H3,(H2,19,20,23,24)(H2,21,22,25,26).
What are the key properties of 4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one?
4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 418.50 g/mol, XLogP of 2.20, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 2929270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).