methyl 6-(3-bromophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate

C13H13BrN2O2S — CID 170920949

IUPACmethyl 6-(3-bromophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1C(C)=NC(=S)NC1c1cccc(Br)c1
InChIInChI=1S/C13H13BrN2O2S/c1-7-10(12(17)18-2)11(16-13(19)15-7)8-4-3-5-9(14)6-8/h3-6,10-11H,1-2H3,(H,16,19)
InChIKeyAEUXBZYLGGDJLH-UHFFFAOYSA-N
MW341.23 g/mol
LogP2.63
Rot. Bonds2

About methyl 6-(3-bromophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate

methyl 6-(3-bromophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 170920949) has the molecular formula C13H13BrN2O2S and a molecular weight of 341.23 g/mol. Its IUPAC name is methyl 6-(3-bromophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-bromophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID170920949
Molecular FormulaC13H13BrN2O2S
Molecular Weight341.23 g/mol
Exact Mass339.99
IUPAC Namemethyl 6-(3-bromophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1C(C)=NC(=S)NC1c1cccc(Br)c1
InChIInChI=1S/C13H13BrN2O2S/c1-7-10(12(17)18-2)11(16-13(19)15-7)8-4-3-5-9(14)6-8/h3-6,10-11H,1-2H3,(H,16,19)
InChIKeyAEUXBZYLGGDJLH-UHFFFAOYSA-N
XLogP2.63
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 52.63
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

ethyl 6-(3-bromophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91360958
methyl 6-(2,3-dichlorophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 123928010
prop-2-enyl 6-(3-methoxyphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 123249918
ethyl 6-(4-ethylphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 123555417
ethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91414655
propan-2-yl 6-(4-ethoxyphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 123901267
methyl (2R,5S)-5-(3-bromophenyl)pyrrolidine-2-carboxylate
CID 166640242
ethyl 6-(4-cyanophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91187960
methyl 6-(4-tert-butylphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 123730374
diethyl 4-(3-bromophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 78478429
ethyl 6-(3-chlorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91049028
2-methoxyethyl 4-methyl-6-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170920961

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-bromophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 6-(3-bromophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 170920949) is methyl 6-(3-bromophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-(3-bromophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-(3-bromophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1C(C)=NC(=S)NC1c1cccc(Br)c1.
What is the InChIKey of methyl 6-(3-bromophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is AEUXBZYLGGDJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2S/c1-7-10(12(17)18-2)11(16-13(19)15-7)8-4-3-5-9(14)6-8/h3-6,10-11H,1-2H3,(H,16,19).
What are the key properties of methyl 6-(3-bromophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
methyl 6-(3-bromophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 341.23 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-bromophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 170920949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).