methyl 3-(2,5-dimethylphenyl)-6-(4-methoxycarbonylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C23H24N2O4S — CID 42995949

IUPACmethyl 3-(2,5-dimethylphenyl)-6-(4-methoxycarbonylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cc(C)ccc2C)C(=S)NC1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C23H24N2O4S/c1-13-6-7-14(2)18(12-13)25-15(3)19(22(27)29-5)20(24-23(25)30)16-8-10-17(11-9-16)21(26)28-4/h6-12,20H,1-5H3,(H,24,30)
InChIKeyGRQJDIZIURFFHF-UHFFFAOYSA-N
MW424.52 g/mol
LogP3.97
Rot. Bonds4

About methyl 3-(2,5-dimethylphenyl)-6-(4-methoxycarbonylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

methyl 3-(2,5-dimethylphenyl)-6-(4-methoxycarbonylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42995949) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is methyl 3-(2,5-dimethylphenyl)-6-(4-methoxycarbonylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,5-dimethylphenyl)-6-(4-methoxycarbonylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42995949
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Namemethyl 3-(2,5-dimethylphenyl)-6-(4-methoxycarbonylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cc(C)ccc2C)C(=S)NC1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C23H24N2O4S/c1-13-6-7-14(2)18(12-13)25-15(3)19(22(27)29-5)20(24-23(25)30)16-8-10-17(11-9-16)21(26)28-4/h6-12,20H,1-5H3,(H,24,30)
InChIKeyGRQJDIZIURFFHF-UHFFFAOYSA-N
XLogP3.97
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-(2,5-dimethylphenyl)-6-(4-methoxycarbonylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl (6S)-6-(4-methoxycarbonylphenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650163
methyl 6-[3-(difluoromethoxy)-4-methoxyphenyl]-3-(2,5-dimethylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 24502474
methyl (6S)-3-(2,5-dimethylphenyl)-4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650441
methyl 4-[5-(dimethylcarbamoyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate
CID 42994806
methyl (6R)-4-methyl-6-(3-methylphenyl)-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8970083
methyl (6S)-4-methyl-3-(4-methylphenyl)-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8970050
methyl (6S)-6-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8649961
methyl (6S)-3-(2-methoxyphenyl)-4-methyl-6-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650006
methyl (6R)-4-methyl-3,6-bis(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650150
[(6S)-3-(2-methoxy-5-methylphenyl)-4-methyl-6-(4-phenylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 2476484
methyl 4-[4-methyl-3-(3-methylphenyl)-5-(morpholine-4-carbonyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate
CID 42994807
methyl (6S)-6-(4-methoxycarbonylphenyl)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9449551

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,5-dimethylphenyl)-6-(4-methoxycarbonylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 3-(2,5-dimethylphenyl)-6-(4-methoxycarbonylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 42995949) is methyl 3-(2,5-dimethylphenyl)-6-(4-methoxycarbonylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-(2,5-dimethylphenyl)-6-(4-methoxycarbonylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-(2,5-dimethylphenyl)-6-(4-methoxycarbonylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(c2cc(C)ccc2C)C(=S)NC1c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 3-(2,5-dimethylphenyl)-6-(4-methoxycarbonylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is GRQJDIZIURFFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-13-6-7-14(2)18(12-13)25-15(3)19(22(27)29-5)20(24-23(25)30)16-8-10-17(11-9-16)21(26)28-4/h6-12,20H,1-5H3,(H,24,30).
What are the key properties of methyl 3-(2,5-dimethylphenyl)-6-(4-methoxycarbonylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
methyl 3-(2,5-dimethylphenyl)-6-(4-methoxycarbonylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 424.52 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,5-dimethylphenyl)-6-(4-methoxycarbonylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42995949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).