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

C16H20N2O3S — CID 83951738

IUPAC5-[(2-ethoxy-3-methoxyphenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCOc1c(Cc2c(CC)[nH]c(=S)[nH]c2=O)cccc1OC
InChIInChI=1S/C16H20N2O3S/c1-4-12-11(15(19)18-16(22)17-12)9-10-7-6-8-13(20-3)14(10)21-5-2/h6-8H,4-5,9H2,1-3H3,(H2,17,18,19,22)
InChIKeyINHWKEOCMKXFAP-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.99
Rot. Bonds6

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

5-[(2-ethoxy-3-methoxyphenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 83951738) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 5-[(2-ethoxy-3-methoxyphenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(2-ethoxy-3-methoxyphenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID83951738
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name5-[(2-ethoxy-3-methoxyphenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCOc1c(Cc2c(CC)[nH]c(=S)[nH]c2=O)cccc1OC
InChIInChI=1S/C16H20N2O3S/c1-4-12-11(15(19)18-16(22)17-12)9-10-7-6-8-13(20-3)14(10)21-5-2/h6-8H,4-5,9H2,1-3H3,(H2,17,18,19,22)
InChIKeyINHWKEOCMKXFAP-UHFFFAOYSA-N
XLogP2.99
TPSA67.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(2,3-dichlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 83954837
6-ethyl-5-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 83953879
6-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 134433781
1-(2-ethoxy-3-methoxyphenyl)propan-2-one
CID 13306100
2-(2-ethoxy-3-methoxyphenyl)acetate
CID 7139419
(2-ethoxy-3-methoxyphenyl)methyl hydrogen sulfite
CID 174696500
6-ethyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 83953435
8-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 114588827
4-(2-ethoxy-3-methoxyphenyl)-2-oxobutanoic acid
CID 82185770
N-[(2-ethoxy-3-methoxyphenyl)methyl]cyclopentanamine
CID 4717334
6-[(2,3-dimethoxyphenyl)methyl]-2H-1,2,4-triazine-3,5-dione
CID 82554305
N-[(2-ethoxy-3-methoxyphenyl)methyl]aniline
CID 18778335

Frequently Asked Questions

What is the IUPAC name of 5-[(2-ethoxy-3-methoxyphenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[(2-ethoxy-3-methoxyphenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 83951738) is 5-[(2-ethoxy-3-methoxyphenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[(2-ethoxy-3-methoxyphenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[(2-ethoxy-3-methoxyphenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one is CCOc1c(Cc2c(CC)[nH]c(=S)[nH]c2=O)cccc1OC.
What is the InChIKey of 5-[(2-ethoxy-3-methoxyphenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is INHWKEOCMKXFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-4-12-11(15(19)18-16(22)17-12)9-10-7-6-8-13(20-3)14(10)21-5-2/h6-8H,4-5,9H2,1-3H3,(H2,17,18,19,22).
What are the key properties of 5-[(2-ethoxy-3-methoxyphenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one?
5-[(2-ethoxy-3-methoxyphenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 320.41 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethoxy-3-methoxyphenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 83951738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).