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

C21H30N3O3S+ — CID 8863994

IUPAC3-[(6S)-5-methoxycarbonyl-4-methyl-6-(3-prop-2-enoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium
SMILESC=CCOc1cccc([C@@H]2NC(=S)N(CCC[NH+](C)C)C(C)=C2C(=O)OC)c1
InChIInChI=1S/C21H29N3O3S/c1-6-13-27-17-10-7-9-16(14-17)19-18(20(25)26-5)15(2)24(21(28)22-19)12-8-11-23(3)4/h6-7,9-10,14,19H,1,8,11-13H2,2-5H3,(H,22,28)/p+1/t19-/m0/s1
InChIKeyDZFUPRVOPHZUKR-IBGZPJMESA-O
MW404.56 g/mol
LogP1.46
Rot. Bonds9

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

3-[(6S)-5-methoxycarbonyl-4-methyl-6-(3-prop-2-enoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium (PubChem CID 8863994) has the molecular formula C21H30N3O3S+ and a molecular weight of 404.56 g/mol. Its IUPAC name is 3-[(6S)-5-methoxycarbonyl-4-methyl-6-(3-prop-2-enoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(6S)-5-methoxycarbonyl-4-methyl-6-(3-prop-2-enoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium
PubChem CID8863994
Molecular FormulaC21H30N3O3S+
Molecular Weight404.56 g/mol
Exact Mass404.20
IUPAC Name3-[(6S)-5-methoxycarbonyl-4-methyl-6-(3-prop-2-enoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium
SMILESC=CCOc1cccc([C@@H]2NC(=S)N(CCC[NH+](C)C)C(C)=C2C(=O)OC)c1
InChIInChI=1S/C21H29N3O3S/c1-6-13-27-17-10-7-9-16(14-17)19-18(20(25)26-5)15(2)24(21(28)22-19)12-8-11-23(3)4/h6-7,9-10,14,19H,1,8,11-13H2,2-5H3,(H,22,28)/p+1/t19-/m0/s1
InChIKeyDZFUPRVOPHZUKR-IBGZPJMESA-O
XLogP1.46
TPSA55.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(6R)-5-methoxycarbonyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium
CID 8863932
3-[(6R)-6-(3-fluorophenyl)-5-(2-methoxyethoxycarbonyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium
CID 8864057
methyl 6-(3-methoxyphenyl)-4-methyl-3-(2-methylpropyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 56588729
3-[(6S)-6-[2-(difluoromethoxy)phenyl]-5-methoxycarbonyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium
CID 8863894
ethyl (6R)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-6-(3-prop-2-enoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8863357
methyl (6S)-6-[4-(cyanomethoxy)phenyl]-4-methyl-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8864192
(4S)-N,N,6-trimethyl-4-(3-prop-2-enoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8872214
methyl 3-(3-ethoxypropyl)-4-methyl-6-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 43033604
(4S)-N-(4-methoxyphenyl)-6-methyl-4-(3-prop-2-enoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8872097
methyl (4R)-6-methyl-4-(3-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7317875
methyl 3-[(4-chlorophenyl)methyl]-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 56588733
ethyl (6S)-6-(4-methoxycarbonylphenyl)-4-methyl-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 11930636

Frequently Asked Questions

What is the IUPAC name of 3-[(6S)-5-methoxycarbonyl-4-methyl-6-(3-prop-2-enoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium?
The IUPAC name of 3-[(6S)-5-methoxycarbonyl-4-methyl-6-(3-prop-2-enoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium (CID 8863994) is 3-[(6S)-5-methoxycarbonyl-4-methyl-6-(3-prop-2-enoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[(6S)-5-methoxycarbonyl-4-methyl-6-(3-prop-2-enoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[(6S)-5-methoxycarbonyl-4-methyl-6-(3-prop-2-enoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium is C=CCOc1cccc([C@@H]2NC(=S)N(CCC[NH+](C)C)C(C)=C2C(=O)OC)c1.
What is the InChIKey of 3-[(6S)-5-methoxycarbonyl-4-methyl-6-(3-prop-2-enoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium?
The InChIKey is DZFUPRVOPHZUKR-IBGZPJMESA-O. The full InChI is InChI=1S/C21H29N3O3S/c1-6-13-27-17-10-7-9-16(14-17)19-18(20(25)26-5)15(2)24(21(28)22-19)12-8-11-23(3)4/h6-7,9-10,14,19H,1,8,11-13H2,2-5H3,(H,22,28)/p+1/t19-/m0/s1.
What are the key properties of 3-[(6S)-5-methoxycarbonyl-4-methyl-6-(3-prop-2-enoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium?
3-[(6S)-5-methoxycarbonyl-4-methyl-6-(3-prop-2-enoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium has a molecular weight of 404.56 g/mol, XLogP of 1.46, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6S)-5-methoxycarbonyl-4-methyl-6-(3-prop-2-enoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium is sourced from PubChem (CID 8863994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).