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

C20H25N3O5S — CID 8649788

IUPAC2-methoxyethyl (6R)-3-cyclopentyl-4-methyl-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)N(C2CCCC2)C(=S)N[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H25N3O5S/c1-13-17(19(24)28-11-10-27-2)18(14-6-5-9-16(12-14)23(25)26)21-20(29)22(13)15-7-3-4-8-15/h5-6,9,12,15,18H,3-4,7-8,10-11H2,1-2H3,(H,21,29)/t18-/m1/s1
InChIKeyYWRAISPRMRAERD-GOSISDBHSA-N
MW419.50 g/mol
LogP3.23
Rot. Bonds7

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

2-methoxyethyl (6R)-3-cyclopentyl-4-methyl-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 8649788) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is 2-methoxyethyl (6R)-3-cyclopentyl-4-methyl-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (6R)-3-cyclopentyl-4-methyl-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID8649788
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name2-methoxyethyl (6R)-3-cyclopentyl-4-methyl-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)N(C2CCCC2)C(=S)N[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H25N3O5S/c1-13-17(19(24)28-11-10-27-2)18(14-6-5-9-16(12-14)23(25)26)21-20(29)22(13)15-7-3-4-8-15/h5-6,9,12,15,18H,3-4,7-8,10-11H2,1-2H3,(H,21,29)/t18-/m1/s1
InChIKeyYWRAISPRMRAERD-GOSISDBHSA-N
XLogP3.23
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

Analyze 2-methoxyethyl (6R)-3-cyclopentyl-4-methyl-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxyethyl (6R)-3-cyclopentyl-4-methyl-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8649792
2-methoxyethyl 3-cyclopropyl-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 18092954
methyl (6R)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9449508
2-methoxyethyl (6S)-3-cyclopropyl-6-(2,6-dichlorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9087164
2-methoxyethyl (6S)-3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9087175
ethyl 3-(4-fluorophenyl)-4-methyl-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 10916697
methyl (6R)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7993931
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
2-methoxyethyl (6S)-3-cyclopropyl-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651172
ethyl (6S)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7035376
2-methoxyethyl 6-(2-chlorophenyl)-3-cyclopropyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 18092955
2-methoxyethyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-5-propyl-1,4-dihydropyridine-3-carboxylate
CID 98392056

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (6R)-3-cyclopentyl-4-methyl-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-methoxyethyl (6R)-3-cyclopentyl-4-methyl-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 8649788) is 2-methoxyethyl (6R)-3-cyclopentyl-4-methyl-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl (6R)-3-cyclopentyl-4-methyl-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl (6R)-3-cyclopentyl-4-methyl-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is COCCOC(=O)C1=C(C)N(C2CCCC2)C(=S)N[C@@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-methoxyethyl (6R)-3-cyclopentyl-4-methyl-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is YWRAISPRMRAERD-GOSISDBHSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-13-17(19(24)28-11-10-27-2)18(14-6-5-9-16(12-14)23(25)26)21-20(29)22(13)15-7-3-4-8-15/h5-6,9,12,15,18H,3-4,7-8,10-11H2,1-2H3,(H,21,29)/t18-/m1/s1.
What are the key properties of 2-methoxyethyl (6R)-3-cyclopentyl-4-methyl-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
2-methoxyethyl (6R)-3-cyclopentyl-4-methyl-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 419.50 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (6R)-3-cyclopentyl-4-methyl-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 8649788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).