6-[(3,4-dimethoxyphenyl)methyl]-5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one

C15H18N2O3S — CID 86576160

IUPAC6-[(3,4-dimethoxyphenyl)methyl]-5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCc1c(Cc2ccc(OC)c(OC)c2)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C15H18N2O3S/c1-4-10-11(16-15(21)17-14(10)18)7-9-5-6-12(19-2)13(8-9)20-3/h5-6,8H,4,7H2,1-3H3,(H2,16,17,18,21)
InChIKeyISDBJXZMIJHZGC-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.60
Rot. Bonds5

About 6-[(3,4-dimethoxyphenyl)methyl]-5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one

6-[(3,4-dimethoxyphenyl)methyl]-5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 86576160) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 6-[(3,4-dimethoxyphenyl)methyl]-5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3,4-dimethoxyphenyl)methyl]-5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID86576160
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name6-[(3,4-dimethoxyphenyl)methyl]-5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCc1c(Cc2ccc(OC)c(OC)c2)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C15H18N2O3S/c1-4-10-11(16-15(21)17-14(10)18)7-9-5-6-12(19-2)13(8-9)20-3/h5-6,8H,4,7H2,1-3H3,(H2,16,17,18,21)
InChIKeyISDBJXZMIJHZGC-UHFFFAOYSA-N
XLogP2.60
TPSA67.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 6-[(3,4-dimethoxyphenyl)methyl]-5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-[(3,4-dimethoxyphenyl)methyl]-5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 86576160) is 6-[(3,4-dimethoxyphenyl)methyl]-5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-[(3,4-dimethoxyphenyl)methyl]-5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-[(3,4-dimethoxyphenyl)methyl]-5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one is CCc1c(Cc2ccc(OC)c(OC)c2)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 6-[(3,4-dimethoxyphenyl)methyl]-5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is ISDBJXZMIJHZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-4-10-11(16-15(21)17-14(10)18)7-9-5-6-12(19-2)13(8-9)20-3/h5-6,8H,4,7H2,1-3H3,(H2,16,17,18,21).
What are the key properties of 6-[(3,4-dimethoxyphenyl)methyl]-5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one?
6-[(3,4-dimethoxyphenyl)methyl]-5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 306.39 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dimethoxyphenyl)methyl]-5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 86576160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).