1-[6-[3-[(2-chlorophenyl)methoxy]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone

C21H21ClN2O2S — CID 110529083

IUPAC1-[6-[3-[(2-chlorophenyl)methoxy]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
SMILESCC(=O)C1=C(C)N(C)C(=S)NC1c1cccc(OCc2ccccc2Cl)c1
InChIInChI=1S/C21H21ClN2O2S/c1-13-19(14(2)25)20(23-21(27)24(13)3)15-8-6-9-17(11-15)26-12-16-7-4-5-10-18(16)22/h4-11,20H,12H2,1-3H3,(H,23,27)
InChIKeyYEKPVONYOQNJKY-UHFFFAOYSA-N
MW400.93 g/mol
LogP4.64
Rot. Bonds5

About 1-[6-[3-[(2-chlorophenyl)methoxy]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone

1-[6-[3-[(2-chlorophenyl)methoxy]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone (PubChem CID 110529083) has the molecular formula C21H21ClN2O2S and a molecular weight of 400.93 g/mol. Its IUPAC name is 1-[6-[3-[(2-chlorophenyl)methoxy]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[6-[3-[(2-chlorophenyl)methoxy]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
PubChem CID110529083
Molecular FormulaC21H21ClN2O2S
Molecular Weight400.93 g/mol
Exact Mass400.10
IUPAC Name1-[6-[3-[(2-chlorophenyl)methoxy]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
SMILESCC(=O)C1=C(C)N(C)C(=S)NC1c1cccc(OCc2ccccc2Cl)c1
InChIInChI=1S/C21H21ClN2O2S/c1-13-19(14(2)25)20(23-21(27)24(13)3)15-8-6-9-17(11-15)26-12-16-7-4-5-10-18(16)22/h4-11,20H,12H2,1-3H3,(H,23,27)
InChIKeyYEKPVONYOQNJKY-UHFFFAOYSA-N
XLogP4.64
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.93
LogP ≤ 54.64
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-ethyl-4-methyl-6-[3-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528522
1-[3,4-dimethyl-6-[4-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528968
1-[(6R)-6-(3-ethoxy-4-phenylmethoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 124605450
1-[6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110529209
1-[6-(3,5-dibromo-4-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110529169
propan-2-yl 4-[3-[(2-chlorophenyl)methoxy]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845998
1-[3-ethyl-6-[4-[(2-fluorophenyl)methoxy]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528549
1-[4-[(2-chlorophenyl)methoxy]-2-methylphenyl]ethanone
CID 91864298
[3,4-dimethyl-6-(4-phenylmethoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528894
2-[3-[(2-chlorophenyl)methoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 22332023
1-[6-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528866

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-[(2-chlorophenyl)methoxy]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?
The IUPAC name of 1-[6-[3-[(2-chlorophenyl)methoxy]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone (CID 110529083) is 1-[6-[3-[(2-chlorophenyl)methoxy]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[6-[3-[(2-chlorophenyl)methoxy]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[6-[3-[(2-chlorophenyl)methoxy]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone is CC(=O)C1=C(C)N(C)C(=S)NC1c1cccc(OCc2ccccc2Cl)c1.
What is the InChIKey of 1-[6-[3-[(2-chlorophenyl)methoxy]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?
The InChIKey is YEKPVONYOQNJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2S/c1-13-19(14(2)25)20(23-21(27)24(13)3)15-8-6-9-17(11-15)26-12-16-7-4-5-10-18(16)22/h4-11,20H,12H2,1-3H3,(H,23,27).
What are the key properties of 1-[6-[3-[(2-chlorophenyl)methoxy]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?
1-[6-[3-[(2-chlorophenyl)methoxy]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone has a molecular weight of 400.93 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-[(2-chlorophenyl)methoxy]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone is sourced from PubChem (CID 110529083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).