3-[(6S)-6-[2-(difluoromethoxy)phenyl]-5-methoxycarbonyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium

C19H26F2N3O3S+ — CID 8863894

IUPAC3-[(6S)-6-[2-(difluoromethoxy)phenyl]-5-methoxycarbonyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium
SMILESCOC(=O)C1=C(C)N(CCC[NH+](C)C)C(=S)N[C@H]1c1ccccc1OC(F)F
InChIInChI=1S/C19H25F2N3O3S/c1-12-15(17(25)26-4)16(13-8-5-6-9-14(13)27-18(20)21)22-19(28)24(12)11-7-10-23(2)3/h5-6,8-9,16,18H,7,10-11H2,1-4H3,(H,22,28)/p+1/t16-/m0/s1
InChIKeyUBUCXJKJXHHWCL-INIZCTEOSA-O
MW414.50 g/mol
LogP1.50
Rot. Bonds8

About 3-[(6S)-6-[2-(difluoromethoxy)phenyl]-5-methoxycarbonyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium

3-[(6S)-6-[2-(difluoromethoxy)phenyl]-5-methoxycarbonyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium (PubChem CID 8863894) has the molecular formula C19H26F2N3O3S+ and a molecular weight of 414.50 g/mol. Its IUPAC name is 3-[(6S)-6-[2-(difluoromethoxy)phenyl]-5-methoxycarbonyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(6S)-6-[2-(difluoromethoxy)phenyl]-5-methoxycarbonyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium
PubChem CID8863894
Molecular FormulaC19H26F2N3O3S+
Molecular Weight414.50 g/mol
Exact Mass414.17
IUPAC Name3-[(6S)-6-[2-(difluoromethoxy)phenyl]-5-methoxycarbonyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium
SMILESCOC(=O)C1=C(C)N(CCC[NH+](C)C)C(=S)N[C@H]1c1ccccc1OC(F)F
InChIInChI=1S/C19H25F2N3O3S/c1-12-15(17(25)26-4)16(13-8-5-6-9-14(13)27-18(20)21)22-19(28)24(12)11-7-10-23(2)3/h5-6,8-9,16,18H,7,10-11H2,1-4H3,(H,22,28)/p+1/t16-/m0/s1
InChIKeyUBUCXJKJXHHWCL-INIZCTEOSA-O
XLogP1.50
TPSA55.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(6S)-6-[2-(difluoromethoxy)phenyl]-5-methoxycarbonyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium 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 (6S)-6-[2-(difluoromethoxy)phenyl]-3-(3-ethoxypropyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8947585
4-[(6R)-6-[2-(difluoromethoxy)phenyl]-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid
CID 8649685
ethyl (6S)-6-[2-(difluoromethoxy)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 2386551
3-[(6R)-5-methoxycarbonyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium
CID 8863932
methyl (6S)-6-[2-(difluoromethoxy)phenyl]-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9449520
2-methoxyethyl (6S)-6-[2-(difluoromethoxy)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9449006
3-[(6S)-5-methoxycarbonyl-4-methyl-6-(3-prop-2-enoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium
CID 8863994
3-[(6R)-6-(3-fluorophenyl)-5-(2-methoxyethoxycarbonyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium
CID 8864057
3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 24502929
3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-4-methyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 24502903
2-methoxyethyl (6R)-3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651193
methyl 3-(3-ethoxypropyl)-4-methyl-6-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 43033604

Frequently Asked Questions

What is the IUPAC name of 3-[(6S)-6-[2-(difluoromethoxy)phenyl]-5-methoxycarbonyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium?
The IUPAC name of 3-[(6S)-6-[2-(difluoromethoxy)phenyl]-5-methoxycarbonyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium (CID 8863894) is 3-[(6S)-6-[2-(difluoromethoxy)phenyl]-5-methoxycarbonyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[(6S)-6-[2-(difluoromethoxy)phenyl]-5-methoxycarbonyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[(6S)-6-[2-(difluoromethoxy)phenyl]-5-methoxycarbonyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium is COC(=O)C1=C(C)N(CCC[NH+](C)C)C(=S)N[C@H]1c1ccccc1OC(F)F.
What is the InChIKey of 3-[(6S)-6-[2-(difluoromethoxy)phenyl]-5-methoxycarbonyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium?
The InChIKey is UBUCXJKJXHHWCL-INIZCTEOSA-O. The full InChI is InChI=1S/C19H25F2N3O3S/c1-12-15(17(25)26-4)16(13-8-5-6-9-14(13)27-18(20)21)22-19(28)24(12)11-7-10-23(2)3/h5-6,8-9,16,18H,7,10-11H2,1-4H3,(H,22,28)/p+1/t16-/m0/s1.
What are the key properties of 3-[(6S)-6-[2-(difluoromethoxy)phenyl]-5-methoxycarbonyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium?
3-[(6S)-6-[2-(difluoromethoxy)phenyl]-5-methoxycarbonyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium has a molecular weight of 414.50 g/mol, XLogP of 1.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6S)-6-[2-(difluoromethoxy)phenyl]-5-methoxycarbonyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium is sourced from PubChem (CID 8863894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).