methyl 5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-2-methylsulfanylpyrimidine-4-carboxylate

C17H14F2N2O4S — CID 135180886

IUPACmethyl 5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-2-methylsulfanylpyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(SC)ncc1C#Cc1c(F)c(OC)cc(OC)c1F
InChIInChI=1S/C17H14F2N2O4S/c1-23-11-7-12(24-2)14(19)10(13(11)18)6-5-9-8-20-17(26-4)21-15(9)16(22)25-3/h7-8H,1-4H3
InChIKeyKTUMHLDFFIPLMS-UHFFFAOYSA-N
MW380.37 g/mol
LogP2.68
Rot. Bonds4

About methyl 5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-2-methylsulfanylpyrimidine-4-carboxylate

methyl 5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-2-methylsulfanylpyrimidine-4-carboxylate (PubChem CID 135180886) has the molecular formula C17H14F2N2O4S and a molecular weight of 380.37 g/mol. Its IUPAC name is methyl 5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-2-methylsulfanylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-2-methylsulfanylpyrimidine-4-carboxylate
PubChem CID135180886
Molecular FormulaC17H14F2N2O4S
Molecular Weight380.37 g/mol
Exact Mass380.06
IUPAC Namemethyl 5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-2-methylsulfanylpyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(SC)ncc1C#Cc1c(F)c(OC)cc(OC)c1F
InChIInChI=1S/C17H14F2N2O4S/c1-23-11-7-12(24-2)14(19)10(13(11)18)6-5-9-8-20-17(26-4)21-15(9)16(22)25-3/h7-8H,1-4H3
InChIKeyKTUMHLDFFIPLMS-UHFFFAOYSA-N
XLogP2.68
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-2-methylsulfanylpyrimidine-4-carboxylate with MolForge

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Related Compounds

methyl 5-methyl-2-methylsulfanylpyrimidine-4-carboxylate
CID 22386205
4-methoxy-2-methylsulfanylpyrimidine-5-carboxylic acid
CID 12829003
methyl 5,6-dimethoxy-2-methylsulfanylpyrimidine-4-carboxylate
CID 11564995
methyl 2,4-bis(methylsulfanyl)pyrimidine-5-carboxylate
CID 130206256
5-(4-ethoxy-4-oxobut-1-ynyl)-2-methylsulfanylpyrimidine-4-carboxylic acid
CID 170471854
methyl 4-methoxy-5-(2-trimethylsilylethynyl)pyridine-2-carboxylate
CID 169495051
6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine
CID 142381138
3-methoxy-5-methoxycarbonylpyridine-2-carboxylic acid
CID 22923874
methyl 3-methoxy-5-(trifluoromethyl)pyridine-2-carboxylate
CID 121231628
methyl 2,5-difluoro-3-methoxybenzoate
CID 130786948
methyl 3-chloro-4-methoxy-6-methylpyridine-2-carboxylate
CID 142574242
methyl 5-[(1-benzylindol-5-yl)methyl]-2-methylsulfanylpyrimidine-4-carboxylate
CID 159133612

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-2-methylsulfanylpyrimidine-4-carboxylate?
The IUPAC name of methyl 5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-2-methylsulfanylpyrimidine-4-carboxylate (CID 135180886) is methyl 5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-2-methylsulfanylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-2-methylsulfanylpyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-2-methylsulfanylpyrimidine-4-carboxylate is COC(=O)c1nc(SC)ncc1C#Cc1c(F)c(OC)cc(OC)c1F.
What is the InChIKey of methyl 5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-2-methylsulfanylpyrimidine-4-carboxylate?
The InChIKey is KTUMHLDFFIPLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O4S/c1-23-11-7-12(24-2)14(19)10(13(11)18)6-5-9-8-20-17(26-4)21-15(9)16(22)25-3/h7-8H,1-4H3.
What are the key properties of methyl 5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-2-methylsulfanylpyrimidine-4-carboxylate?
methyl 5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-2-methylsulfanylpyrimidine-4-carboxylate has a molecular weight of 380.37 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-2-methylsulfanylpyrimidine-4-carboxylate is sourced from PubChem (CID 135180886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).