dimethyl 4-(2-chlorophenyl)-2-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate

C21H20ClN3O4S — CID 14569909

IUPACdimethyl 4-(2-chlorophenyl)-2-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(CSc2ncccn2)=C(C(=O)OC)C1c1ccccc1Cl
InChIInChI=1S/C21H20ClN3O4S/c1-12-16(19(26)28-2)17(13-7-4-5-8-14(13)22)18(20(27)29-3)15(25-12)11-30-21-23-9-6-10-24-21/h4-10,17,25H,11H2,1-3H3
InChIKeyNUUGQDWMHNEHMS-UHFFFAOYSA-N
MW445.93 g/mol
LogP3.48
Rot. Bonds6

About dimethyl 4-(2-chlorophenyl)-2-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-(2-chlorophenyl)-2-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 14569909) has the molecular formula C21H20ClN3O4S and a molecular weight of 445.93 g/mol. Its IUPAC name is dimethyl 4-(2-chlorophenyl)-2-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(2-chlorophenyl)-2-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID14569909
Molecular FormulaC21H20ClN3O4S
Molecular Weight445.93 g/mol
Exact Mass445.09
IUPAC Namedimethyl 4-(2-chlorophenyl)-2-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(CSc2ncccn2)=C(C(=O)OC)C1c1ccccc1Cl
InChIInChI=1S/C21H20ClN3O4S/c1-12-16(19(26)28-2)17(13-7-4-5-8-14(13)22)18(20(27)29-3)15(25-12)11-30-21-23-9-6-10-24-21/h4-10,17,25H,11H2,1-3H3
InChIKeyNUUGQDWMHNEHMS-UHFFFAOYSA-N
XLogP3.48
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl 4-(2-chlorophenyl)-2-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate with MolForge

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Related Compounds

dimethyl 2-(2-aminoethylsulfanylmethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 14569907
5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 143117884
diethyl 2-(benzylsulfanylmethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19831142
3-O-ethyl 5-O-methyl (4S)-2-(7-aminoheptyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67922756
3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 25054368
3-O-ethyl 5-O-methyl (4R)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 112500513
copper;3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 175101966
3-O-ethyl 5-O-methyl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923051
5-O-(2-methoxy-2-phenylethyl) 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923802
3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-(3,3-dimethylbutoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 20789398
3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;formic acid
CID 25054369
3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methanesulfonic acid;hydrate
CID 76969835

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(2-chlorophenyl)-2-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(2-chlorophenyl)-2-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 14569909) is dimethyl 4-(2-chlorophenyl)-2-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(2-chlorophenyl)-2-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(2-chlorophenyl)-2-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(CSc2ncccn2)=C(C(=O)OC)C1c1ccccc1Cl.
What is the InChIKey of dimethyl 4-(2-chlorophenyl)-2-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is NUUGQDWMHNEHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4S/c1-12-16(19(26)28-2)17(13-7-4-5-8-14(13)22)18(20(27)29-3)15(25-12)11-30-21-23-9-6-10-24-21/h4-10,17,25H,11H2,1-3H3.
What are the key properties of dimethyl 4-(2-chlorophenyl)-2-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-(2-chlorophenyl)-2-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 445.93 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(2-chlorophenyl)-2-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 14569909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).