methyl 2-(3-bromo-5-chlorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate

C13H10BrClN2O2S — CID 107939232

IUPACmethyl 2-(3-bromo-5-chlorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(-c2cc(Cl)cc(Br)c2)nc1=S
InChIInChI=1S/C13H10BrClN2O2S/c1-6-10(13(18)19-2)12(20)17-11(16-6)7-3-8(14)5-9(15)4-7/h3-5H,1-2H3,(H,16,17,20)
InChIKeyFEMJMPNJTPFPDU-UHFFFAOYSA-N
MW373.66 g/mol
LogP4.32
Rot. Bonds2

About methyl 2-(3-bromo-5-chlorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate

methyl 2-(3-bromo-5-chlorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate (PubChem CID 107939232) has the molecular formula C13H10BrClN2O2S and a molecular weight of 373.66 g/mol. Its IUPAC name is methyl 2-(3-bromo-5-chlorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-5-chlorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
PubChem CID107939232
Molecular FormulaC13H10BrClN2O2S
Molecular Weight373.66 g/mol
Exact Mass371.93
IUPAC Namemethyl 2-(3-bromo-5-chlorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(-c2cc(Cl)cc(Br)c2)nc1=S
InChIInChI=1S/C13H10BrClN2O2S/c1-6-10(13(18)19-2)12(20)17-11(16-6)7-3-8(14)5-9(15)4-7/h3-5H,1-2H3,(H,16,17,20)
InChIKeyFEMJMPNJTPFPDU-UHFFFAOYSA-N
XLogP4.32
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.66
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3,5-dichlorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 29270056
methyl 2-(2,6-difluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 24701656
methyl 2-(2-chloro-3-fluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 81454169
methyl 6-methyl-4-sulfanylidene-2-(1,3-thiazol-5-yl)-1H-pyrimidine-5-carboxylate
CID 114031119
methyl 2-(1-benzothiophen-2-yl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 61406657
methyl 2-(2-ethoxyphenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 28556320
6-bromo-2-(3-bromo-5-chlorophenyl)-4-methyl-1H-benzimidazole
CID 107939548
methyl 6-methyl-2-pentan-3-yl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 24694033
methyl 2-(3-bromo-5-chlorophenyl)benzoate
CID 142754386
methyl 2-cyclopentyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 24702254
methyl 4-chloro-2,6-diiodobenzoate
CID 130775245
dimethyl 4-(4-bromophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 19232500

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromo-5-chlorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-(3-bromo-5-chlorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate (CID 107939232) is methyl 2-(3-bromo-5-chlorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-(3-bromo-5-chlorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-(3-bromo-5-chlorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate is COC(=O)c1c(C)[nH]c(-c2cc(Cl)cc(Br)c2)nc1=S.
What is the InChIKey of methyl 2-(3-bromo-5-chlorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
The InChIKey is FEMJMPNJTPFPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN2O2S/c1-6-10(13(18)19-2)12(20)17-11(16-6)7-3-8(14)5-9(15)4-7/h3-5H,1-2H3,(H,16,17,20).
What are the key properties of methyl 2-(3-bromo-5-chlorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
methyl 2-(3-bromo-5-chlorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate has a molecular weight of 373.66 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromo-5-chlorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 107939232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).