3-[(6R)-5-methoxycarbonyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium

C20H28N3O4S+ — CID 8863932

IUPAC3-[(6R)-5-methoxycarbonyl-6-(4-methoxycarbonylphenyl)-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]1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C20H27N3O4S/c1-13-16(19(25)27-5)17(14-7-9-15(10-8-14)18(24)26-4)21-20(28)23(13)12-6-11-22(2)3/h7-10,17H,6,11-12H2,1-5H3,(H,21,28)/p+1/t17-/m1/s1
InChIKeyIHDYWVDFXSOENC-QGZVFWFLSA-O
MW406.53 g/mol
LogP0.69
Rot. Bonds7

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

3-[(6R)-5-methoxycarbonyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium (PubChem CID 8863932) has the molecular formula C20H28N3O4S+ and a molecular weight of 406.53 g/mol. Its IUPAC name is 3-[(6R)-5-methoxycarbonyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(6R)-5-methoxycarbonyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium
PubChem CID8863932
Molecular FormulaC20H28N3O4S+
Molecular Weight406.53 g/mol
Exact Mass406.18
IUPAC Name3-[(6R)-5-methoxycarbonyl-6-(4-methoxycarbonylphenyl)-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]1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C20H27N3O4S/c1-13-16(19(25)27-5)17(14-7-9-15(10-8-14)18(24)26-4)21-20(28)23(13)12-6-11-22(2)3/h7-10,17H,6,11-12H2,1-5H3,(H,21,28)/p+1/t17-/m1/s1
InChIKeyIHDYWVDFXSOENC-QGZVFWFLSA-O
XLogP0.69
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(6S)-5-methoxycarbonyl-4-methyl-6-(3-prop-2-enoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium
CID 8863994
methyl 3-(3-ethoxypropyl)-4-methyl-6-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 43033604
3-[(6S)-6-[2-(difluoromethoxy)phenyl]-5-methoxycarbonyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium
CID 8863894
3-[(6R)-6-(3-fluorophenyl)-5-(2-methoxyethoxycarbonyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium
CID 8864057
ethyl (6S)-6-(4-methoxycarbonylphenyl)-4-methyl-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 11930636
methyl (6S)-6-(4-methoxycarbonylphenyl)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9449551
methyl 6-(4-methoxycarbonylphenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42914608
methyl 6-(4-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3255587
methyl (6S)-6-(4-methoxycarbonylphenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650163
methyl (6S)-6-(3-bromo-4-fluorophenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9448994
methyl 3-(2,5-dimethylphenyl)-6-(4-methoxycarbonylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42995949
methyl 3-(3-ethoxypropyl)-6-(4-hydroxy-3-nitrophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 43033606

Frequently Asked Questions

What is the IUPAC name of 3-[(6R)-5-methoxycarbonyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium?
The IUPAC name of 3-[(6R)-5-methoxycarbonyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium (CID 8863932) is 3-[(6R)-5-methoxycarbonyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[(6R)-5-methoxycarbonyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[(6R)-5-methoxycarbonyl-6-(4-methoxycarbonylphenyl)-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]1c1ccc(C(=O)OC)cc1.
What is the InChIKey of 3-[(6R)-5-methoxycarbonyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium?
The InChIKey is IHDYWVDFXSOENC-QGZVFWFLSA-O. The full InChI is InChI=1S/C20H27N3O4S/c1-13-16(19(25)27-5)17(14-7-9-15(10-8-14)18(24)26-4)21-20(28)23(13)12-6-11-22(2)3/h7-10,17H,6,11-12H2,1-5H3,(H,21,28)/p+1/t17-/m1/s1.
What are the key properties of 3-[(6R)-5-methoxycarbonyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium?
3-[(6R)-5-methoxycarbonyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium has a molecular weight of 406.53 g/mol, XLogP of 0.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6R)-5-methoxycarbonyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium is sourced from PubChem (CID 8863932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).