methyl (6S)-6-(2,4-difluorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C17H20F2N2O3S — CID 9449535

IUPACmethyl (6S)-6-(2,4-difluorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC[C@@H](C)N1C(=S)N[C@H](c2ccc(F)cc2F)C(C(=O)OC)=C1C
InChIInChI=1S/C17H20F2N2O3S/c1-9(8-23-3)21-10(2)14(16(22)24-4)15(20-17(21)25)12-6-5-11(18)7-13(12)19/h5-7,9,15H,8H2,1-4H3,(H,20,25)/t9-,15-/m1/s1
InChIKeyUNYAWNXXLRZCIM-RFAUZJTJSA-N
MW370.42 g/mol
LogP2.68
Rot. Bonds5

About methyl (6S)-6-(2,4-difluorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

methyl (6S)-6-(2,4-difluorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 9449535) has the molecular formula C17H20F2N2O3S and a molecular weight of 370.42 g/mol. Its IUPAC name is methyl (6S)-6-(2,4-difluorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-6-(2,4-difluorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID9449535
Molecular FormulaC17H20F2N2O3S
Molecular Weight370.42 g/mol
Exact Mass370.12
IUPAC Namemethyl (6S)-6-(2,4-difluorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC[C@@H](C)N1C(=S)N[C@H](c2ccc(F)cc2F)C(C(=O)OC)=C1C
InChIInChI=1S/C17H20F2N2O3S/c1-9(8-23-3)21-10(2)14(16(22)24-4)15(20-17(21)25)12-6-5-11(18)7-13(12)19/h5-7,9,15H,8H2,1-4H3,(H,20,25)/t9-,15-/m1/s1
InChIKeyUNYAWNXXLRZCIM-RFAUZJTJSA-N
XLogP2.68
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (6S)-6-(2,4-difluorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-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

methyl (6R)-6-(3,4-difluorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8863479
methyl (6S)-6-[2-(difluoromethoxy)phenyl]-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9449520
ethyl (6R)-6-(3-fluorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9449475
methyl (6S)-6-(4-methoxycarbonylphenyl)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9449551
methyl (6S)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-6-naphthalen-2-yl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8863428
methyl (6R)-6-(2,4-difluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7939304
methyl (6S)-6-(6-methoxynaphthalen-2-yl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8863452
methyl (6R)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9449508
methyl (6R)-6-(2,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449396
methyl 6-(2,4-difluorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 17442427
ethyl (6R)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 11944229
ethyl (6S)-6-(2-chlorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9449466

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-(2,4-difluorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-6-(2,4-difluorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 9449535) is methyl (6S)-6-(2,4-difluorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-6-(2,4-difluorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-6-(2,4-difluorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is COC[C@@H](C)N1C(=S)N[C@H](c2ccc(F)cc2F)C(C(=O)OC)=C1C.
What is the InChIKey of methyl (6S)-6-(2,4-difluorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is UNYAWNXXLRZCIM-RFAUZJTJSA-N. The full InChI is InChI=1S/C17H20F2N2O3S/c1-9(8-23-3)21-10(2)14(16(22)24-4)15(20-17(21)25)12-6-5-11(18)7-13(12)19/h5-7,9,15H,8H2,1-4H3,(H,20,25)/t9-,15-/m1/s1.
What are the key properties of methyl (6S)-6-(2,4-difluorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-6-(2,4-difluorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 370.42 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-(2,4-difluorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 9449535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).