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

C14H16N2O2S — CID 1503202

IUPAC6-methyl-5-[2-(2-methylphenoxy)ethyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCC1=CC=CC=C1OCCC2=C(NC(=S)NC2=O)C
InChIInChI=1S/C14H16N2O2S/c1-9-5-3-4-6-12(9)18-8-7-11-10(2)15-14(19)16-13(11)17/h3-6H,7-8H2,1-2H3,(H2,15,16,17,19)
InChIKeyUNHSRUZIDVVZJL-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.30
Rot. Bonds4

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

6-methyl-5-[2-(2-methylphenoxy)ethyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 1503202) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 6-methyl-5-[2-(2-methylphenoxy)ethyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-5-[2-(2-methylphenoxy)ethyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID1503202
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name6-methyl-5-[2-(2-methylphenoxy)ethyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCC1=CC=CC=C1OCCC2=C(NC(=S)NC2=O)C
InChIInChI=1S/C14H16N2O2S/c1-9-5-3-4-6-12(9)18-8-7-11-10(2)15-14(19)16-13(11)17/h3-6H,7-8H2,1-2H3,(H2,15,16,17,19)
InChIKeyUNHSRUZIDVVZJL-UHFFFAOYSA-N
XLogP2.30
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity406

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(Ethoxymethyl)-6-hydroxy-5-(4-isopropoxybenzyl)-2-mercaptopyrimidine
CID 1974066
5-(4-Isobutoxy-benzyl)-2-mercapto-pyrimidine-4,6-diol
CID 824182
6-methyl-5-[2-(3-methylphenoxy)ethyl]-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
CID 1503203
5-(4-Isopropoxy-3-methyl-benzyl)-2-mercapto-pyrimidine-4,6-diol
CID 2857887
5-(2-methoxybenzylidene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 691207
5-(4-Isobutoxybenzyl)-2-mercapto-6-methyl-4-pyrimidinol
CID 931559
N-cyclohexyl-N'-[3-(2-methoxyphenyl)acryloyl]-N-methylthiourea
CID 1792263
5-(4-Ethoxybenzyl)-6-(ethoxymethyl)-2-sulfanylpyrimidin-4-ol
CID 1931685
4-(Ethoxymethyl)-6-hydroxy-2-mercapto-5-(4-propoxybenzyl)pyrimidine
CID 1959629
6-(2-methoxyphenyl)-2-thioxo-2,3-dihydropyrimidin-4(1{H})-one
CID 17354973
6-[(E)-2-(3-methoxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 134433751
6-methyl-5-(2-phenoxyethyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
CID 718044

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[2-(2-methylphenoxy)ethyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-methyl-5-[2-(2-methylphenoxy)ethyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 1503202) is 6-methyl-5-[2-(2-methylphenoxy)ethyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-methyl-5-[2-(2-methylphenoxy)ethyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-methyl-5-[2-(2-methylphenoxy)ethyl]-2-sulfanylidene-1H-pyrimidin-4-one is CC1=CC=CC=C1OCCC2=C(NC(=S)NC2=O)C.
What is the InChIKey of 6-methyl-5-[2-(2-methylphenoxy)ethyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is UNHSRUZIDVVZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-9-5-3-4-6-12(9)18-8-7-11-10(2)15-14(19)16-13(11)17/h3-6H,7-8H2,1-2H3,(H2,15,16,17,19).
What are the key properties of 6-methyl-5-[2-(2-methylphenoxy)ethyl]-2-sulfanylidene-1H-pyrimidin-4-one?
6-methyl-5-[2-(2-methylphenoxy)ethyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 276.36 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[2-(2-methylphenoxy)ethyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 1503202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).