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

C20H19N3O4S — CID 11920543

IUPACethyl (6R)-4-methyl-6-(2-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccccc2)C(=S)N[C@@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H19N3O4S/c1-3-27-19(24)17-13(2)22(14-9-5-4-6-10-14)20(28)21-18(17)15-11-7-8-12-16(15)23(25)26/h4-12,18H,3H2,1-2H3,(H,21,28)/t18-/m1/s1
InChIKeyZXNABICGIUNTGP-GOSISDBHSA-N
MW397.46 g/mol
LogP3.87
Rot. Bonds5

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

ethyl (6R)-4-methyl-6-(2-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 11920543) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is ethyl (6R)-4-methyl-6-(2-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-4-methyl-6-(2-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID11920543
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Nameethyl (6R)-4-methyl-6-(2-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccccc2)C(=S)N[C@@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H19N3O4S/c1-3-27-19(24)17-13(2)22(14-9-5-4-6-10-14)20(28)21-18(17)15-11-7-8-12-16(15)23(25)26/h4-12,18H,3H2,1-2H3,(H,21,28)/t18-/m1/s1
InChIKeyZXNABICGIUNTGP-GOSISDBHSA-N
XLogP3.87
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.87
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
ethyl (6S)-6-(4-bromophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 1363356
methyl (6S)-3-(2,5-dimethylphenyl)-4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650441
ethyl 3-(4-fluorophenyl)-4-methyl-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 10916697
ethyl (6S)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650094
prop-2-enyl (6R)-4-methyl-6-(4-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8727766
propyl (6S)-3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2167794
ethyl (6S)-4-methyl-3-(3-methylphenyl)-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650090
[3-ethyl-4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528262
methyl 3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4280177
ethyl (6S)-6-(2-chlorophenyl)-4-methyl-2-oxo-3-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 989615
methyl (6R)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7993931

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-4-methyl-6-(2-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6R)-4-methyl-6-(2-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 11920543) is ethyl (6R)-4-methyl-6-(2-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6R)-4-methyl-6-(2-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6R)-4-methyl-6-(2-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(c2ccccc2)C(=S)N[C@@H]1c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl (6R)-4-methyl-6-(2-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is ZXNABICGIUNTGP-GOSISDBHSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-3-27-19(24)17-13(2)22(14-9-5-4-6-10-14)20(28)21-18(17)15-11-7-8-12-16(15)23(25)26/h4-12,18H,3H2,1-2H3,(H,21,28)/t18-/m1/s1.
What are the key properties of ethyl (6R)-4-methyl-6-(2-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6R)-4-methyl-6-(2-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 397.46 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-4-methyl-6-(2-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 11920543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).