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

C17H18F2N2O2S — CID 9087080

IUPACethyl (6R)-3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C2CC2)C(=S)N[C@H]1c1c(F)cccc1F
InChIInChI=1S/C17H18F2N2O2S/c1-3-23-16(22)13-9(2)21(10-7-8-10)17(24)20-15(13)14-11(18)5-4-6-12(14)19/h4-6,10,15H,3,7-8H2,1-2H3,(H,20,24)/t15-/m1/s1
InChIKeySBOFGRPFEHMMOJ-OAHLLOKOSA-N
MW352.41 g/mol
LogP3.20
Rot. Bonds4

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

ethyl (6R)-3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 9087080) has the molecular formula C17H18F2N2O2S and a molecular weight of 352.41 g/mol. Its IUPAC name is ethyl (6R)-3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID9087080
Molecular FormulaC17H18F2N2O2S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Nameethyl (6R)-3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C2CC2)C(=S)N[C@H]1c1c(F)cccc1F
InChIInChI=1S/C17H18F2N2O2S/c1-3-23-16(22)13-9(2)21(10-7-8-10)17(24)20-15(13)14-11(18)5-4-6-12(14)19/h4-6,10,15H,3,7-8H2,1-2H3,(H,20,24)/t15-/m1/s1
InChIKeySBOFGRPFEHMMOJ-OAHLLOKOSA-N
XLogP3.20
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl (6R)-3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-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 (6S)-3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9087175
ethyl (6R)-3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651048
ethyl (6S)-3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651049
ethyl (6R)-6-(2,6-difluorophenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9448966
ethyl (6R)-6-(2,6-difluorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650259
2-methoxyethyl 3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 43001490
2-methoxyethyl (6S)-3-cyclopropyl-6-(2,6-dichlorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9087164
ethyl (6R)-6-(2,6-difluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 25355214
ethyl (6R)-3-cyclopropyl-6-[3-(difluoromethoxy)-4-methoxyphenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9087083
ethyl (6R)-3-cyclopropyl-6-(2,6-dichlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651031
2-methoxyethyl 3-cyclopropyl-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 18092954
2-methoxyethyl (6R)-6-(2-chloro-6-fluorophenyl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651185

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6R)-3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 9087080) is ethyl (6R)-3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6R)-3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6R)-3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(C2CC2)C(=S)N[C@H]1c1c(F)cccc1F.
What is the InChIKey of ethyl (6R)-3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is SBOFGRPFEHMMOJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H18F2N2O2S/c1-3-23-16(22)13-9(2)21(10-7-8-10)17(24)20-15(13)14-11(18)5-4-6-12(14)19/h4-6,10,15H,3,7-8H2,1-2H3,(H,20,24)/t15-/m1/s1.
What are the key properties of ethyl (6R)-3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6R)-3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 352.41 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 9087080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).