6-(ethoxymethyl)-5-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

C15H18N2O3S — CID 2243929

IUPAC6-(ethoxymethyl)-5-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCOCc1[nH]c(=S)[nH]c(=O)c1Cc1ccc(OC)cc1
InChIInChI=1S/C15H18N2O3S/c1-3-20-9-13-12(14(18)17-15(21)16-13)8-10-4-6-11(19-2)7-5-10/h4-7H,3,8-9H2,1-2H3,(H2,16,17,18,21)
InChIKeyVBPXZJONRMFUJK-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.57
Rot. Bonds6

About 6-(ethoxymethyl)-5-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

6-(ethoxymethyl)-5-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 2243929) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 6-(ethoxymethyl)-5-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-(ethoxymethyl)-5-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID2243929
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name6-(ethoxymethyl)-5-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCOCc1[nH]c(=S)[nH]c(=O)c1Cc1ccc(OC)cc1
InChIInChI=1S/C15H18N2O3S/c1-3-20-9-13-12(14(18)17-15(21)16-13)8-10-4-6-11(19-2)7-5-10/h4-7H,3,8-9H2,1-2H3,(H2,16,17,18,21)
InChIKeyVBPXZJONRMFUJK-UHFFFAOYSA-N
XLogP2.57
TPSA67.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.57
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-(ethoxymethyl)-5-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-(ethoxymethyl)-5-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 2243929) is 6-(ethoxymethyl)-5-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-(ethoxymethyl)-5-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-(ethoxymethyl)-5-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is CCOCc1[nH]c(=S)[nH]c(=O)c1Cc1ccc(OC)cc1.
What is the InChIKey of 6-(ethoxymethyl)-5-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is VBPXZJONRMFUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-3-20-9-13-12(14(18)17-15(21)16-13)8-10-4-6-11(19-2)7-5-10/h4-7H,3,8-9H2,1-2H3,(H2,16,17,18,21).
What are the key properties of 6-(ethoxymethyl)-5-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
6-(ethoxymethyl)-5-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 306.39 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(ethoxymethyl)-5-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 2243929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).