5-ethyl-6-hydroxy-3-(4-methylphenyl)-2-prop-2-enylsulfanylpyrimidin-4-one

C16H18N2O2S — CID 135494817

IUPAC5-ethyl-6-hydroxy-3-(4-methylphenyl)-2-prop-2-enylsulfanylpyrimidin-4-one
SMILESC=CCSc1nc(O)c(CC)c(=O)n1-c1ccc(C)cc1
InChIInChI=1S/C16H18N2O2S/c1-4-10-21-16-17-14(19)13(5-2)15(20)18(16)12-8-6-11(3)7-9-12/h4,6-9,19H,1,5,10H2,2-3H3
InChIKeyQPSXDVURQQULPU-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.09
Rot. Bonds5

About 5-ethyl-6-hydroxy-3-(4-methylphenyl)-2-prop-2-enylsulfanylpyrimidin-4-one

5-ethyl-6-hydroxy-3-(4-methylphenyl)-2-prop-2-enylsulfanylpyrimidin-4-one (PubChem CID 135494817) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 5-ethyl-6-hydroxy-3-(4-methylphenyl)-2-prop-2-enylsulfanylpyrimidin-4-one.

Molecular Properties

Compound Name5-ethyl-6-hydroxy-3-(4-methylphenyl)-2-prop-2-enylsulfanylpyrimidin-4-one
PubChem CID135494817
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name5-ethyl-6-hydroxy-3-(4-methylphenyl)-2-prop-2-enylsulfanylpyrimidin-4-one
SMILESC=CCSc1nc(O)c(CC)c(=O)n1-c1ccc(C)cc1
InChIInChI=1S/C16H18N2O2S/c1-4-10-21-16-17-14(19)13(5-2)15(20)18(16)12-8-6-11(3)7-9-12/h4,6-9,19H,1,5,10H2,2-3H3
InChIKeyQPSXDVURQQULPU-UHFFFAOYSA-N
XLogP3.09
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(diethylamino)ethylsulfanyl]-5-ethyl-6-hydroxy-3-phenylpyrimidin-4-one
CID 135438874
13-ethyl-13-methyl-6-(4-methylphenyl)-5-prop-2-enylsulfanyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one
CID 5196183
2-butan-2-ylsulfanyl-5-ethyl-6-hydroxy-3-phenylpyrimidin-4-one
CID 135458838
4-(4-methylphenyl)-11-propan-2-yl-5-prop-2-enylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 18849743
3-(4-chlorophenyl)-2-prop-2-enylsulfanylquinazolin-4-one
CID 8007787
6-hydroxy-3-phenyl-2-prop-2-enylsulfanylquinazolin-4-one
CID 177325805
2-[(Z)-3-chlorobut-2-enyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one
CID 1418230
4-[4-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]pyridine
CID 124504805
2-[5-benzyl-4-hydroxy-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 135438995
5-ethyl-6-hydroxy-3-(2-methylphenyl)-2-phenacylsulfanylpyrimidin-4-one
CID 135459335
2-(2-chloroprop-2-enylsulfanyl)-3-(4-methylphenyl)quinazolin-4-one
CID 8871503
5-ethyl-4-hydroxy-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one
CID 3149850

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-hydroxy-3-(4-methylphenyl)-2-prop-2-enylsulfanylpyrimidin-4-one?
The IUPAC name of 5-ethyl-6-hydroxy-3-(4-methylphenyl)-2-prop-2-enylsulfanylpyrimidin-4-one (CID 135494817) is 5-ethyl-6-hydroxy-3-(4-methylphenyl)-2-prop-2-enylsulfanylpyrimidin-4-one.
What is the SMILES notation for 5-ethyl-6-hydroxy-3-(4-methylphenyl)-2-prop-2-enylsulfanylpyrimidin-4-one?
The canonical SMILES for 5-ethyl-6-hydroxy-3-(4-methylphenyl)-2-prop-2-enylsulfanylpyrimidin-4-one is C=CCSc1nc(O)c(CC)c(=O)n1-c1ccc(C)cc1.
What is the InChIKey of 5-ethyl-6-hydroxy-3-(4-methylphenyl)-2-prop-2-enylsulfanylpyrimidin-4-one?
The InChIKey is QPSXDVURQQULPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-4-10-21-16-17-14(19)13(5-2)15(20)18(16)12-8-6-11(3)7-9-12/h4,6-9,19H,1,5,10H2,2-3H3.
What are the key properties of 5-ethyl-6-hydroxy-3-(4-methylphenyl)-2-prop-2-enylsulfanylpyrimidin-4-one?
5-ethyl-6-hydroxy-3-(4-methylphenyl)-2-prop-2-enylsulfanylpyrimidin-4-one has a molecular weight of 302.40 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-hydroxy-3-(4-methylphenyl)-2-prop-2-enylsulfanylpyrimidin-4-one is sourced from PubChem (CID 135494817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).