1-[3-ethyl-4-methyl-6-[3-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone

C23H26N2O2S — CID 110528522

IUPAC1-[3-ethyl-4-methyl-6-[3-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
SMILESCCN1C(=S)NC(c2cccc(OCc3ccc(C)cc3)c2)C(C(C)=O)=C1C
InChIInChI=1S/C23H26N2O2S/c1-5-25-16(3)21(17(4)26)22(24-23(25)28)19-7-6-8-20(13-19)27-14-18-11-9-15(2)10-12-18/h6-13,22H,5,14H2,1-4H3,(H,24,28)
InChIKeyHDMCLHIQCMDHCU-UHFFFAOYSA-N
MW394.54 g/mol
LogP4.69
Rot. Bonds6

About 1-[3-ethyl-4-methyl-6-[3-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone

1-[3-ethyl-4-methyl-6-[3-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone (PubChem CID 110528522) has the molecular formula C23H26N2O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is 1-[3-ethyl-4-methyl-6-[3-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-ethyl-4-methyl-6-[3-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
PubChem CID110528522
Molecular FormulaC23H26N2O2S
Molecular Weight394.54 g/mol
Exact Mass394.17
IUPAC Name1-[3-ethyl-4-methyl-6-[3-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
SMILESCCN1C(=S)NC(c2cccc(OCc3ccc(C)cc3)c2)C(C(C)=O)=C1C
InChIInChI=1S/C23H26N2O2S/c1-5-25-16(3)21(17(4)26)22(24-23(25)28)19-7-6-8-20(13-19)27-14-18-11-9-15(2)10-12-18/h6-13,22H,5,14H2,1-4H3,(H,24,28)
InChIKeyHDMCLHIQCMDHCU-UHFFFAOYSA-N
XLogP4.69
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[6-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528585
1-[3,4-dimethyl-6-[4-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528968
1-[3-ethyl-6-[4-[(2-fluorophenyl)methoxy]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528549
1-[6-[3-[(2-chlorophenyl)methoxy]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110529083
ethyl 3-ethyl-4-methyl-6-[3-[(4-nitrophenyl)methoxy]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 23987006
1-[3-ethyl-6-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528725
1-[6-[4-[(2,5-dimethylphenyl)methoxy]-3-methoxyphenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528679
ethyl 3-ethyl-4-methyl-6-[3-[(4-methylphenyl)carbamoylamino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3902073
1-[3-ethyl-6-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528661
1-[3-[(4-bromophenyl)methyl]-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 56588743
ethyl 3-ethyl-6-(3-methoxyphenyl)-4-[(4-methylphenoxy)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 46149361
methyl 6-(3-methoxyphenyl)-4-methyl-3-(2-methylpropyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 56588729

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-4-methyl-6-[3-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?
The IUPAC name of 1-[3-ethyl-4-methyl-6-[3-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone (CID 110528522) is 1-[3-ethyl-4-methyl-6-[3-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[3-ethyl-4-methyl-6-[3-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[3-ethyl-4-methyl-6-[3-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone is CCN1C(=S)NC(c2cccc(OCc3ccc(C)cc3)c2)C(C(C)=O)=C1C.
What is the InChIKey of 1-[3-ethyl-4-methyl-6-[3-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?
The InChIKey is HDMCLHIQCMDHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2S/c1-5-25-16(3)21(17(4)26)22(24-23(25)28)19-7-6-8-20(13-19)27-14-18-11-9-15(2)10-12-18/h6-13,22H,5,14H2,1-4H3,(H,24,28).
What are the key properties of 1-[3-ethyl-4-methyl-6-[3-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?
1-[3-ethyl-4-methyl-6-[3-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone has a molecular weight of 394.54 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-4-methyl-6-[3-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone is sourced from PubChem (CID 110528522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).