3-ethyl-6-hydroxy-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one;6-hydroxy-3-methyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one;6-hydroxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3-prop-2-enylpyrimidin-4-one

C43H46N6O7S3 — CID 159482823

IUPAC3-ethyl-6-hydroxy-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one;6-hydroxy-3-methyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one;6-hydroxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3-prop-2-enylpyrimidin-4-one
SMILESC=CCn1c(SCC(=O)c2ccc(C)cc2)nc(O)cc1=O.CCn1c(SCc2ccc(C)cc2)nc(O)cc1=O.Cc1ccc(CSc2nc(O)cc(=O)n2C)cc1
InChIInChI=1S/C16H16N2O3S.C14H16N2O2S.C13H14N2O2S/c1-3-8-18-15(21)9-14(20)17-16(18)22-10-13(19)12-6-4-11(2)5-7-12;1-3-16-13(18)8-12(17)15-14(16)19-9-11-6-4-10(2)5-7-11;1-9-3-5-10(6-4-9)8-18-13-14-11(16)7-12(17)15(13)2/h3-7,9,20H,1,8,10H2,2H3;4-8,17H,3,9H2,1-2H3;3-7,16H,8H2,1-2H3
InChIKeyLXFFWFULSLKNCM-UHFFFAOYSA-N
MW855.08 g/mol
LogP7.07
Rot. Bonds13

About 3-ethyl-6-hydroxy-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one;6-hydroxy-3-methyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one;6-hydroxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3-prop-2-enylpyrimidin-4-one

3-ethyl-6-hydroxy-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one;6-hydroxy-3-methyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one;6-hydroxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3-prop-2-enylpyrimidin-4-one (PubChem CID 159482823) has the molecular formula C43H46N6O7S3 and a molecular weight of 855.08 g/mol. Its IUPAC name is 3-ethyl-6-hydroxy-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one;6-hydroxy-3-methyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one;6-hydroxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3-prop-2-enylpyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-6-hydroxy-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one;6-hydroxy-3-methyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one;6-hydroxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3-prop-2-enylpyrimidin-4-one
PubChem CID159482823
Molecular FormulaC43H46N6O7S3
Molecular Weight855.08 g/mol
Exact Mass854.26
IUPAC Name3-ethyl-6-hydroxy-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one;6-hydroxy-3-methyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one;6-hydroxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3-prop-2-enylpyrimidin-4-one
SMILESC=CCn1c(SCC(=O)c2ccc(C)cc2)nc(O)cc1=O.CCn1c(SCc2ccc(C)cc2)nc(O)cc1=O.Cc1ccc(CSc2nc(O)cc(=O)n2C)cc1
InChIInChI=1S/C16H16N2O3S.C14H16N2O2S.C13H14N2O2S/c1-3-8-18-15(21)9-14(20)17-16(18)22-10-13(19)12-6-4-11(2)5-7-12;1-3-16-13(18)8-12(17)15-14(16)19-9-11-6-4-10(2)5-7-11;1-9-3-5-10(6-4-9)8-18-13-14-11(16)7-12(17)15(13)2/h3-7,9,20H,1,8,10H2,2H3;4-8,17H,3,9H2,1-2H3;3-7,16H,8H2,1-2H3
InChIKeyLXFFWFULSLKNCM-UHFFFAOYSA-N
XLogP7.07
TPSA182.43 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.08
LogP ≤ 57.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3-ethyl-6-hydroxy-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one;6-hydroxy-3-methyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one;6-hydroxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3-prop-2-enylpyrimidin-4-one with MolForge

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Related Compounds

2-(1-ethyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 135399186
1-ethyl-3,7-dimethyl-8-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpurine-2,6-dione
CID 1143398
1-(4-ethylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2711987
N-butan-2-yl-4-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 42810659
2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 2043088
3-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 2039910
1-[2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carbonyl]piperidine-4-carboxamide
CID 4058956
1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1248029
1,3-dimethyl-6-[[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]pyrimidine-2,4-dione
CID 24576306
methyl 4-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 21013714
6-(4-methylphenyl)-2-methylsulfanyl-3-prop-2-enylpyrimidin-4-one
CID 132531741
4-chloro-N-[[5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 4012258

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-hydroxy-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one;6-hydroxy-3-methyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one;6-hydroxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3-prop-2-enylpyrimidin-4-one?
The IUPAC name of 3-ethyl-6-hydroxy-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one;6-hydroxy-3-methyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one;6-hydroxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3-prop-2-enylpyrimidin-4-one (CID 159482823) is 3-ethyl-6-hydroxy-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one;6-hydroxy-3-methyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one;6-hydroxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3-prop-2-enylpyrimidin-4-one.
What is the SMILES notation for 3-ethyl-6-hydroxy-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one;6-hydroxy-3-methyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one;6-hydroxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3-prop-2-enylpyrimidin-4-one?
The canonical SMILES for 3-ethyl-6-hydroxy-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one;6-hydroxy-3-methyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one;6-hydroxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3-prop-2-enylpyrimidin-4-one is C=CCn1c(SCC(=O)c2ccc(C)cc2)nc(O)cc1=O.CCn1c(SCc2ccc(C)cc2)nc(O)cc1=O.Cc1ccc(CSc2nc(O)cc(=O)n2C)cc1.
What is the InChIKey of 3-ethyl-6-hydroxy-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one;6-hydroxy-3-methyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one;6-hydroxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3-prop-2-enylpyrimidin-4-one?
The InChIKey is LXFFWFULSLKNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S.C14H16N2O2S.C13H14N2O2S/c1-3-8-18-15(21)9-14(20)17-16(18)22-10-13(19)12-6-4-11(2)5-7-12;1-3-16-13(18)8-12(17)15-14(16)19-9-11-6-4-10(2)5-7-11;1-9-3-5-10(6-4-9)8-18-13-14-11(16)7-12(17)15(13)2/h3-7,9,20H,1,8,10H2,2H3;4-8,17H,3,9H2,1-2H3;3-7,16H,8H2,1-2H3.
What are the key properties of 3-ethyl-6-hydroxy-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one;6-hydroxy-3-methyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one;6-hydroxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3-prop-2-enylpyrimidin-4-one?
3-ethyl-6-hydroxy-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one;6-hydroxy-3-methyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one;6-hydroxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3-prop-2-enylpyrimidin-4-one has a molecular weight of 855.08 g/mol, XLogP of 7.07, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-hydroxy-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one;6-hydroxy-3-methyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one;6-hydroxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3-prop-2-enylpyrimidin-4-one is sourced from PubChem (CID 159482823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).