methyl 6-[2-chloro-6-(1λ3-iodiran-1-yl)phenyl]-2-methylsulfanylpyrido[2,3-d]pyrimidine-7-carboxylate

C18H15ClIN3O2S — CID 163997233

IUPACmethyl 6-[2-chloro-6-(1λ3-iodiran-1-yl)phenyl]-2-methylsulfanylpyrido[2,3-d]pyrimidine-7-carboxylate
SMILESCOC(=O)c1nc2nc(SC)ncc2cc1-c1c(Cl)cccc1I1CC1
InChIInChI=1S/C18H15ClIN3O2S/c1-25-17(24)15-11(8-10-9-21-18(26-2)23-16(10)22-15)14-12(19)4-3-5-13(14)20-6-7-20/h3-5,8-9H,6-7H2,1-2H3
InChIKeyUFUDWHDQJJHFSZ-UHFFFAOYSA-N
MW499.76 g/mol
LogP4.54
Rot. Bonds4

About methyl 6-[2-chloro-6-(1λ3-iodiran-1-yl)phenyl]-2-methylsulfanylpyrido[2,3-d]pyrimidine-7-carboxylate

methyl 6-[2-chloro-6-(1λ3-iodiran-1-yl)phenyl]-2-methylsulfanylpyrido[2,3-d]pyrimidine-7-carboxylate (PubChem CID 163997233) has the molecular formula C18H15ClIN3O2S and a molecular weight of 499.76 g/mol. Its IUPAC name is methyl 6-[2-chloro-6-(1λ3-iodiran-1-yl)phenyl]-2-methylsulfanylpyrido[2,3-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-chloro-6-(1λ3-iodiran-1-yl)phenyl]-2-methylsulfanylpyrido[2,3-d]pyrimidine-7-carboxylate
PubChem CID163997233
Molecular FormulaC18H15ClIN3O2S
Molecular Weight499.76 g/mol
Exact Mass498.96
IUPAC Namemethyl 6-[2-chloro-6-(1λ3-iodiran-1-yl)phenyl]-2-methylsulfanylpyrido[2,3-d]pyrimidine-7-carboxylate
SMILESCOC(=O)c1nc2nc(SC)ncc2cc1-c1c(Cl)cccc1I1CC1
InChIInChI=1S/C18H15ClIN3O2S/c1-25-17(24)15-11(8-10-9-21-18(26-2)23-16(10)22-15)14-12(19)4-3-5-13(14)20-6-7-20/h3-5,8-9H,6-7H2,1-2H3
InChIKeyUFUDWHDQJJHFSZ-UHFFFAOYSA-N
XLogP4.54
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.76
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-[2-chloro-6-(1λ3-iodiran-1-yl)phenyl]-2-methylsulfanylpyrido[2,3-d]pyrimidine-7-carboxylate with MolForge

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Related Compounds

1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-yl]urea
CID 66929485
6-(2-chloro-6-methylphenyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-amine
CID 143180037
methyl 6-(2,6-dimethylphenyl)-2-methylsulfinylpyrido[2,3-d]pyrimidine-7-carboxylate
CID 142184859
methyl 5-methyl-2-methylsulfanylpyrimidine-4-carboxylate
CID 22386205
1-[6-(2,6-dichlorophenyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]-3-methylurea
CID 12904737
5-chloro-N-(3-iodophenyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 2983334
5-chloro-N-[(3-fluorophenyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 46586010
quinolin-8-yl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
CID 19245651
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
CID 42040462
5-chloro-N-[3-(hydroxymethyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 60728722
6-(2,6-dichlorophenyl)-N,8-dimethyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-imine
CID 142923569
6-(4-bromo-2-chlorophenyl)-7-chloro-2-methylsulfanylpyrido[2,3-d]pyrimidine
CID 169075113

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-chloro-6-(1λ3-iodiran-1-yl)phenyl]-2-methylsulfanylpyrido[2,3-d]pyrimidine-7-carboxylate?
The IUPAC name of methyl 6-[2-chloro-6-(1λ3-iodiran-1-yl)phenyl]-2-methylsulfanylpyrido[2,3-d]pyrimidine-7-carboxylate (CID 163997233) is methyl 6-[2-chloro-6-(1λ3-iodiran-1-yl)phenyl]-2-methylsulfanylpyrido[2,3-d]pyrimidine-7-carboxylate.
What is the SMILES notation for methyl 6-[2-chloro-6-(1λ3-iodiran-1-yl)phenyl]-2-methylsulfanylpyrido[2,3-d]pyrimidine-7-carboxylate?
The canonical SMILES for methyl 6-[2-chloro-6-(1λ3-iodiran-1-yl)phenyl]-2-methylsulfanylpyrido[2,3-d]pyrimidine-7-carboxylate is COC(=O)c1nc2nc(SC)ncc2cc1-c1c(Cl)cccc1I1CC1.
What is the InChIKey of methyl 6-[2-chloro-6-(1λ3-iodiran-1-yl)phenyl]-2-methylsulfanylpyrido[2,3-d]pyrimidine-7-carboxylate?
The InChIKey is UFUDWHDQJJHFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClIN3O2S/c1-25-17(24)15-11(8-10-9-21-18(26-2)23-16(10)22-15)14-12(19)4-3-5-13(14)20-6-7-20/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of methyl 6-[2-chloro-6-(1λ3-iodiran-1-yl)phenyl]-2-methylsulfanylpyrido[2,3-d]pyrimidine-7-carboxylate?
methyl 6-[2-chloro-6-(1λ3-iodiran-1-yl)phenyl]-2-methylsulfanylpyrido[2,3-d]pyrimidine-7-carboxylate has a molecular weight of 499.76 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-chloro-6-(1λ3-iodiran-1-yl)phenyl]-2-methylsulfanylpyrido[2,3-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 163997233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).