methyl (6R)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C20H19N3O4S — CID 8650119

IUPACmethyl (6R)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cccc(C)c2)C(=S)N[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H19N3O4S/c1-12-5-4-6-16(11-12)22-13(2)17(19(24)27-3)18(21-20(22)28)14-7-9-15(10-8-14)23(25)26/h4-11,18H,1-3H3,(H,21,28)/t18-/m1/s1
InChIKeyXLWOPLVWWBRETD-GOSISDBHSA-N
MW397.46 g/mol
LogP3.79
Rot. Bonds4

About methyl (6R)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

methyl (6R)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 8650119) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is methyl (6R)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID8650119
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Namemethyl (6R)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cccc(C)c2)C(=S)N[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H19N3O4S/c1-12-5-4-6-16(11-12)22-13(2)17(19(24)27-3)18(21-20(22)28)14-7-9-15(10-8-14)23(25)26/h4-11,18H,1-3H3,(H,21,28)/t18-/m1/s1
InChIKeyXLWOPLVWWBRETD-GOSISDBHSA-N
XLogP3.79
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl (6S)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650094
methyl (6S)-6-(4-methoxycarbonylphenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650163
methyl (6R)-4-methyl-3,6-bis(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650150
methyl (6R)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7993931
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)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 25354816
prop-2-enyl (6R)-4-methyl-6-(4-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8727766
ethyl (6S)-4-methyl-3-(3-methylphenyl)-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650090
methyl (6R)-6-(2,3-dimethoxyphenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650144
methyl 4-[4-methyl-3-(3-methylphenyl)-5-(morpholine-4-carbonyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate
CID 42994807
methyl 2-[(6R)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate
CID 9242208

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6R)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 8650119) is methyl (6R)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6R)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6R)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(c2cccc(C)c2)C(=S)N[C@@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (6R)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is XLWOPLVWWBRETD-GOSISDBHSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-12-5-4-6-16(11-12)22-13(2)17(19(24)27-3)18(21-20(22)28)14-7-9-15(10-8-14)23(25)26/h4-11,18H,1-3H3,(H,21,28)/t18-/m1/s1.
What are the key properties of methyl (6R)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
methyl (6R)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 397.46 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 8650119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).