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

C21H21N3O4S — CID 8650441

IUPACmethyl (6S)-3-(2,5-dimethylphenyl)-4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cc(C)ccc2C)C(=S)N[C@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H21N3O4S/c1-12-9-10-13(2)17(11-12)23-14(3)18(20(25)28-4)19(22-21(23)29)15-7-5-6-8-16(15)24(26)27/h5-11,19H,1-4H3,(H,22,29)/t19-/m0/s1
InChIKeyOACHLBVPNIKKND-IBGZPJMESA-N
MW411.48 g/mol
LogP4.09
Rot. Bonds4

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

methyl (6S)-3-(2,5-dimethylphenyl)-4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 8650441) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is methyl (6S)-3-(2,5-dimethylphenyl)-4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-3-(2,5-dimethylphenyl)-4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID8650441
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Namemethyl (6S)-3-(2,5-dimethylphenyl)-4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cc(C)ccc2C)C(=S)N[C@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H21N3O4S/c1-12-9-10-13(2)17(11-12)23-14(3)18(20(25)28-4)19(22-21(23)29)15-7-5-6-8-16(15)24(26)27/h5-11,19H,1-4H3,(H,22,29)/t19-/m0/s1
InChIKeyOACHLBVPNIKKND-IBGZPJMESA-N
XLogP4.09
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.09
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

methyl 4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 24503237
methyl 3-(2,5-dimethylphenyl)-6-(4-methoxycarbonylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42995949
methyl (6S)-6-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8649961
ethyl (6R)-4-methyl-6-(2-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 11920543
methyl 3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4280177
methyl 3-(3,5-dimethylphenyl)-6-(2-methoxycarbonylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 24502445
methyl (6R)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650119
dimethyl (2R)-4,6-dimethyl-2-(2-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate
CID 779837
methyl (6R)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7993931
methyl (6S)-3-(2-methoxyphenyl)-4-methyl-6-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650006
methyl (6R)-4-methyl-6-(3-methylphenyl)-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8970083
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2,5-dimethylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42914553

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-3-(2,5-dimethylphenyl)-4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-3-(2,5-dimethylphenyl)-4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 8650441) is methyl (6S)-3-(2,5-dimethylphenyl)-4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-3-(2,5-dimethylphenyl)-4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-3-(2,5-dimethylphenyl)-4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(c2cc(C)ccc2C)C(=S)N[C@H]1c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl (6S)-3-(2,5-dimethylphenyl)-4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is OACHLBVPNIKKND-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-12-9-10-13(2)17(11-12)23-14(3)18(20(25)28-4)19(22-21(23)29)15-7-5-6-8-16(15)24(26)27/h5-11,19H,1-4H3,(H,22,29)/t19-/m0/s1.
What are the key properties of methyl (6S)-3-(2,5-dimethylphenyl)-4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-3-(2,5-dimethylphenyl)-4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 411.48 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-3-(2,5-dimethylphenyl)-4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 8650441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).