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

C20H17N3O5S — CID 9242208

IUPACmethyl 2-[(6R)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)C1=C(C)N(c2ccccc2)C(=S)N[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H17N3O5S/c1-12-16(18(24)19(25)28-2)17(13-7-6-10-15(11-13)23(26)27)21-20(29)22(12)14-8-4-3-5-9-14/h3-11,17H,1-2H3,(H,21,29)/t17-/m1/s1
InChIKeyDARYMGRRFZHJEV-QGZVFWFLSA-N
MW411.44 g/mol
LogP3.05
Rot. Bonds5

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

methyl 2-[(6R)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate (PubChem CID 9242208) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is methyl 2-[(6R)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[(6R)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate
PubChem CID9242208
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC Namemethyl 2-[(6R)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)C1=C(C)N(c2ccccc2)C(=S)N[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H17N3O5S/c1-12-16(18(24)19(25)28-2)17(13-7-6-10-15(11-13)23(26)27)21-20(29)22(12)14-8-4-3-5-9-14/h3-11,17H,1-2H3,(H,21,29)/t17-/m1/s1
InChIKeyDARYMGRRFZHJEV-QGZVFWFLSA-N
XLogP3.05
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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 (6R)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7993931
(6R)-N,N,4-trimethyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 8727696
(6S)-N-(4-fluorophenyl)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 41039508
methyl 2-[(6R)-6-(3-fluorophenyl)-3-(4-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate
CID 9242802
ethyl 3-(4-fluorophenyl)-4-methyl-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 10916697
methyl 2-[(6S)-3-(3,5-dimethylphenyl)-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate
CID 9242279
(6R)-3-(4-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 41464350
methyl (6R)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650119
methyl 2-[(6R)-6-(2-chlorophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate
CID 9242331
prop-2-enyl (6R)-4-methyl-6-(4-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8727766
methyl (6S)-4-methyl-3-(4-methylphenyl)-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8970050
ethyl (6S)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650094

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6R)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[(6R)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate (CID 9242208) is methyl 2-[(6R)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[(6R)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[(6R)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate is COC(=O)C(=O)C1=C(C)N(c2ccccc2)C(=S)N[C@@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-[(6R)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate?
The InChIKey is DARYMGRRFZHJEV-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-12-16(18(24)19(25)28-2)17(13-7-6-10-15(11-13)23(26)27)21-20(29)22(12)14-8-4-3-5-9-14/h3-11,17H,1-2H3,(H,21,29)/t17-/m1/s1.
What are the key properties of methyl 2-[(6R)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate?
methyl 2-[(6R)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate has a molecular weight of 411.44 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6R)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate is sourced from PubChem (CID 9242208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).