1-(2-methoxyethyl)-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one

C12H14N4O2S — CID 18470319

IUPAC1-(2-methoxyethyl)-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOCCn1cc(Cc2cncnc2)c(=O)[nH]c1=S
InChIInChI=1S/C12H14N4O2S/c1-18-3-2-16-7-10(11(17)15-12(16)19)4-9-5-13-8-14-6-9/h5-8H,2-4H2,1H3,(H,15,17,19)
InChIKeyRCUWOFCKEGKTLU-UHFFFAOYSA-N
MW278.34 g/mol
LogP0.93
Rot. Bonds5

About 1-(2-methoxyethyl)-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one

1-(2-methoxyethyl)-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 18470319) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(2-methoxyethyl)-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID18470319
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name1-(2-methoxyethyl)-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOCCn1cc(Cc2cncnc2)c(=O)[nH]c1=S
InChIInChI=1S/C12H14N4O2S/c1-18-3-2-16-7-10(11(17)15-12(16)19)4-9-5-13-8-14-6-9/h5-8H,2-4H2,1H3,(H,15,17,19)
InChIKeyRCUWOFCKEGKTLU-UHFFFAOYSA-N
XLogP0.93
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(2-methoxyethyl)-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one (CID 18470319) is 1-(2-methoxyethyl)-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(2-methoxyethyl)-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(2-methoxyethyl)-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one is COCCn1cc(Cc2cncnc2)c(=O)[nH]c1=S.
What is the InChIKey of 1-(2-methoxyethyl)-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is RCUWOFCKEGKTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-18-3-2-16-7-10(11(17)15-12(16)19)4-9-5-13-8-14-6-9/h5-8H,2-4H2,1H3,(H,15,17,19).
What are the key properties of 1-(2-methoxyethyl)-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one?
1-(2-methoxyethyl)-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 278.34 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 18470319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).