methyl 2-[(6R)-6-(2-chlorophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate

C21H19ClN2O3S — CID 9242331

IUPACmethyl 2-[(6R)-6-(2-chlorophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)C1=C(C)N(c2cccc(C)c2)C(=S)N[C@H]1c1ccccc1Cl
InChIInChI=1S/C21H19ClN2O3S/c1-12-7-6-8-14(11-12)24-13(2)17(19(25)20(26)27-3)18(23-21(24)28)15-9-4-5-10-16(15)22/h4-11,18H,1-3H3,(H,23,28)/t18-/m0/s1
InChIKeySCBLXYXIPSYWIK-SFHVURJKSA-N
MW414.91 g/mol
LogP4.10
Rot. Bonds4

About methyl 2-[(6R)-6-(2-chlorophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate

methyl 2-[(6R)-6-(2-chlorophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate (PubChem CID 9242331) has the molecular formula C21H19ClN2O3S and a molecular weight of 414.91 g/mol. Its IUPAC name is methyl 2-[(6R)-6-(2-chlorophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[(6R)-6-(2-chlorophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate
PubChem CID9242331
Molecular FormulaC21H19ClN2O3S
Molecular Weight414.91 g/mol
Exact Mass414.08
IUPAC Namemethyl 2-[(6R)-6-(2-chlorophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)C1=C(C)N(c2cccc(C)c2)C(=S)N[C@H]1c1ccccc1Cl
InChIInChI=1S/C21H19ClN2O3S/c1-12-7-6-8-14(11-12)24-13(2)17(19(25)20(26)27-3)18(23-21(24)28)15-9-4-5-10-16(15)22/h4-11,18H,1-3H3,(H,23,28)/t18-/m0/s1
InChIKeySCBLXYXIPSYWIK-SFHVURJKSA-N
XLogP4.10
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(6R)-6-(2-chlorophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate with MolForge

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Related Compounds

methyl (6R)-6-(2,3-dichlorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7954679
methyl (6R)-4-methyl-3,6-bis(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650150
methyl (6R)-6-(2,3-dimethoxyphenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650144
methyl 2-[(6S)-3-(3,5-dimethylphenyl)-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate
CID 9242279
methyl 2-[(6R)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate
CID 9242208
methyl 2-[(6R)-6-(3-fluorophenyl)-3-(4-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate
CID 9242802
methyl (6S)-6-(4-methoxycarbonylphenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650163
methyl 3-(3,5-dimethylphenyl)-6-(2-methoxycarbonylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 24502445
ethyl (6S)-4-methyl-3-(3-methylphenyl)-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650090
6-(2-chlorophenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 24615405
methyl 4-[5-(dimethylcarbamoyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate
CID 42994806
methyl (6R)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650119

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6R)-6-(2-chlorophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[(6R)-6-(2-chlorophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate (CID 9242331) is methyl 2-[(6R)-6-(2-chlorophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[(6R)-6-(2-chlorophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[(6R)-6-(2-chlorophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate is COC(=O)C(=O)C1=C(C)N(c2cccc(C)c2)C(=S)N[C@H]1c1ccccc1Cl.
What is the InChIKey of methyl 2-[(6R)-6-(2-chlorophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate?
The InChIKey is SCBLXYXIPSYWIK-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19ClN2O3S/c1-12-7-6-8-14(11-12)24-13(2)17(19(25)20(26)27-3)18(23-21(24)28)15-9-4-5-10-16(15)22/h4-11,18H,1-3H3,(H,23,28)/t18-/m0/s1.
What are the key properties of methyl 2-[(6R)-6-(2-chlorophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate?
methyl 2-[(6R)-6-(2-chlorophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate has a molecular weight of 414.91 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6R)-6-(2-chlorophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate is sourced from PubChem (CID 9242331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).