4-methyl-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethylsulfanyl]-1H-pyrimidin-6-one

C11H12N4O2S2 — CID 135480928

IUPAC4-methyl-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCSc2nc(C)cc(=O)[nH]2)n1
InChIInChI=1S/C11H12N4O2S2/c1-6-3-8(16)14-10(12-6)18-5-19-11-13-7(2)4-9(17)15-11/h3-4H,5H2,1-2H3,(H,12,14,16)(H,13,15,17)
InChIKeyOVVNXNJCMAILHO-UHFFFAOYSA-N
MW296.38 g/mol
LogP1.31
Rot. Bonds4

About 4-methyl-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethylsulfanyl]-1H-pyrimidin-6-one

4-methyl-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135480928) has the molecular formula C11H12N4O2S2 and a molecular weight of 296.38 g/mol. Its IUPAC name is 4-methyl-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135480928
Molecular FormulaC11H12N4O2S2
Molecular Weight296.38 g/mol
Exact Mass296.04
IUPAC Name4-methyl-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCSc2nc(C)cc(=O)[nH]2)n1
InChIInChI=1S/C11H12N4O2S2/c1-6-3-8(16)14-10(12-6)18-5-19-11-13-7(2)4-9(17)15-11/h3-4H,5H2,1-2H3,(H,12,14,16)(H,13,15,17)
InChIKeyOVVNXNJCMAILHO-UHFFFAOYSA-N
XLogP1.31
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethylsulfanyl]-1H-pyrimidin-6-one (CID 135480928) is 4-methyl-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethylsulfanyl]-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(SCSc2nc(C)cc(=O)[nH]2)n1.
What is the InChIKey of 4-methyl-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is OVVNXNJCMAILHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S2/c1-6-3-8(16)14-10(12-6)18-5-19-11-13-7(2)4-9(17)15-11/h3-4H,5H2,1-2H3,(H,12,14,16)(H,13,15,17).
What are the key properties of 4-methyl-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethylsulfanyl]-1H-pyrimidin-6-one?
4-methyl-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 296.38 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135480928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).