4-methyl-2-[(E)-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one

C14H16N4O2S2 — CID 135708756

IUPAC4-methyl-2-[(E)-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SC/C=C/CSc2nc(C)cc(=O)[nH]2)n1
InChIInChI=1S/C14H16N4O2S2/c1-9-7-11(19)17-13(15-9)21-5-3-4-6-22-14-16-10(2)8-12(20)18-14/h3-4,7-8H,5-6H2,1-2H3,(H,15,17,19)(H,16,18,20)/b4-3+
InChIKeyUMUXNBRQJSFICF-ONEGZZNKSA-N
MW336.44 g/mol
LogP1.91
Rot. Bonds6

About 4-methyl-2-[(E)-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one

4-methyl-2-[(E)-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135708756) has the molecular formula C14H16N4O2S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 4-methyl-2-[(E)-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-[(E)-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID135708756
Molecular FormulaC14H16N4O2S2
Molecular Weight336.44 g/mol
Exact Mass336.07
IUPAC Name4-methyl-2-[(E)-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SC/C=C/CSc2nc(C)cc(=O)[nH]2)n1
InChIInChI=1S/C14H16N4O2S2/c1-9-7-11(19)17-13(15-9)21-5-3-4-6-22-14-16-10(2)8-12(20)18-14/h3-4,7-8H,5-6H2,1-2H3,(H,15,17,19)(H,16,18,20)/b4-3+
InChIKeyUMUXNBRQJSFICF-ONEGZZNKSA-N
XLogP1.91
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(E)-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-[(E)-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one (CID 135708756) is 4-methyl-2-[(E)-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-[(E)-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-[(E)-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(SC/C=C/CSc2nc(C)cc(=O)[nH]2)n1.
What is the InChIKey of 4-methyl-2-[(E)-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is UMUXNBRQJSFICF-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H16N4O2S2/c1-9-7-11(19)17-13(15-9)21-5-3-4-6-22-14-16-10(2)8-12(20)18-14/h3-4,7-8H,5-6H2,1-2H3,(H,15,17,19)(H,16,18,20)/b4-3+.
What are the key properties of 4-methyl-2-[(E)-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one?
4-methyl-2-[(E)-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 336.44 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(E)-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135708756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).