methyl 2-[5-(dimethylcarbamoyl)-3-(3,5-dimethylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate

C24H27N3O3S — CID 24502447

IUPACmethyl 2-[5-(dimethylcarbamoyl)-3-(3,5-dimethylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate
SMILESCOC(=O)c1ccccc1C1NC(=S)N(c2cc(C)cc(C)c2)C(C)=C1C(=O)N(C)C
InChIInChI=1S/C24H27N3O3S/c1-14-11-15(2)13-17(12-14)27-16(3)20(22(28)26(4)5)21(25-24(27)31)18-9-7-8-10-19(18)23(29)30-6/h7-13,21H,1-6H3,(H,25,31)
InChIKeyJZGOUCLATAZQSY-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.89
Rot. Bonds4

About methyl 2-[5-(dimethylcarbamoyl)-3-(3,5-dimethylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate

methyl 2-[5-(dimethylcarbamoyl)-3-(3,5-dimethylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate (PubChem CID 24502447) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is methyl 2-[5-(dimethylcarbamoyl)-3-(3,5-dimethylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[5-(dimethylcarbamoyl)-3-(3,5-dimethylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate
PubChem CID24502447
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Namemethyl 2-[5-(dimethylcarbamoyl)-3-(3,5-dimethylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate
SMILESCOC(=O)c1ccccc1C1NC(=S)N(c2cc(C)cc(C)c2)C(C)=C1C(=O)N(C)C
InChIInChI=1S/C24H27N3O3S/c1-14-11-15(2)13-17(12-14)27-16(3)20(22(28)26(4)5)21(25-24(27)31)18-9-7-8-10-19(18)23(29)30-6/h7-13,21H,1-6H3,(H,25,31)
InChIKeyJZGOUCLATAZQSY-UHFFFAOYSA-N
XLogP3.89
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.89
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 3-(3,5-dimethylphenyl)-6-(2-methoxycarbonylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 24502445
methyl 4-[5-(dimethylcarbamoyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate
CID 42994806
N,N,4-trimethyl-6-(3-methylphenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 46802451
(6S)-N,N,4-trimethyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide
CID 8727729
methyl (6R)-4-methyl-3,6-bis(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650150
methyl (6S)-4-methyl-3-(4-methylphenyl)-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8970050
methyl (6R)-6-(2,3-dimethoxyphenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650144
6-(3-fluorophenyl)-N,N,4-trimethyl-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 17481344
methyl 2-[(6S)-3-(3,5-dimethylphenyl)-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate
CID 9242279
methyl 3-(3,5-dimethylphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 24615329
methyl (6R)-4-methyl-6-(3-methylphenyl)-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8970083
methyl (6R)-6-(2,3-dichlorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7954679

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(dimethylcarbamoyl)-3-(3,5-dimethylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate?
The IUPAC name of methyl 2-[5-(dimethylcarbamoyl)-3-(3,5-dimethylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate (CID 24502447) is methyl 2-[5-(dimethylcarbamoyl)-3-(3,5-dimethylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate.
What is the SMILES notation for methyl 2-[5-(dimethylcarbamoyl)-3-(3,5-dimethylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate?
The canonical SMILES for methyl 2-[5-(dimethylcarbamoyl)-3-(3,5-dimethylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate is COC(=O)c1ccccc1C1NC(=S)N(c2cc(C)cc(C)c2)C(C)=C1C(=O)N(C)C.
What is the InChIKey of methyl 2-[5-(dimethylcarbamoyl)-3-(3,5-dimethylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate?
The InChIKey is JZGOUCLATAZQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-14-11-15(2)13-17(12-14)27-16(3)20(22(28)26(4)5)21(25-24(27)31)18-9-7-8-10-19(18)23(29)30-6/h7-13,21H,1-6H3,(H,25,31).
What are the key properties of methyl 2-[5-(dimethylcarbamoyl)-3-(3,5-dimethylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate?
methyl 2-[5-(dimethylcarbamoyl)-3-(3,5-dimethylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate has a molecular weight of 437.57 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(dimethylcarbamoyl)-3-(3,5-dimethylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate is sourced from PubChem (CID 24502447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).