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

C21H28N2O4S — CID 8863357

IUPACethyl (6R)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-6-(3-prop-2-enoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESC=CCOc1cccc([C@H]2NC(=S)N([C@@H](C)COC)C(C)=C2C(=O)OCC)c1
InChIInChI=1S/C21H28N2O4S/c1-6-11-27-17-10-8-9-16(12-17)19-18(20(24)26-7-2)15(4)23(21(28)22-19)14(3)13-25-5/h6,8-10,12,14,19H,1,7,11,13H2,2-5H3,(H,22,28)/t14-,19+/m0/s1
InChIKeyDVNNMGXFGRFQAL-IFXJQAMLSA-N
MW404.53 g/mol
LogP3.35
Rot. Bonds9

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

ethyl (6R)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-6-(3-prop-2-enoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 8863357) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is ethyl (6R)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-6-(3-prop-2-enoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-6-(3-prop-2-enoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID8863357
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Nameethyl (6R)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-6-(3-prop-2-enoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESC=CCOc1cccc([C@H]2NC(=S)N([C@@H](C)COC)C(C)=C2C(=O)OCC)c1
InChIInChI=1S/C21H28N2O4S/c1-6-11-27-17-10-8-9-16(12-17)19-18(20(24)26-7-2)15(4)23(21(28)22-19)14(3)13-25-5/h6,8-10,12,14,19H,1,7,11,13H2,2-5H3,(H,22,28)/t14-,19+/m0/s1
InChIKeyDVNNMGXFGRFQAL-IFXJQAMLSA-N
XLogP3.35
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethyl (6R)-6-(3-fluorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9449475
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
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)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9449508
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-(6-methoxynaphthalen-2-yl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8863452
methyl (6S)-6-(4-methoxycarbonylphenyl)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9449551
3-[(6S)-5-methoxycarbonyl-4-methyl-6-(3-prop-2-enoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium
CID 8863994
2-methoxyethyl (6R)-6-(2-chlorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9449558
(4S)-N,N,6-trimethyl-4-(3-prop-2-enoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8872214
methyl 6-(3-methoxyphenyl)-4-methyl-3-(2-methylpropyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 56588729

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-6-(3-prop-2-enoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6R)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-6-(3-prop-2-enoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 8863357) is ethyl (6R)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-6-(3-prop-2-enoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6R)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-6-(3-prop-2-enoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6R)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-6-(3-prop-2-enoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is C=CCOc1cccc([C@H]2NC(=S)N([C@@H](C)COC)C(C)=C2C(=O)OCC)c1.
What is the InChIKey of ethyl (6R)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-6-(3-prop-2-enoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is DVNNMGXFGRFQAL-IFXJQAMLSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-6-11-27-17-10-8-9-16(12-17)19-18(20(24)26-7-2)15(4)23(21(28)22-19)14(3)13-25-5/h6,8-10,12,14,19H,1,7,11,13H2,2-5H3,(H,22,28)/t14-,19+/m0/s1.
What are the key properties of ethyl (6R)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-6-(3-prop-2-enoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6R)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-6-(3-prop-2-enoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 404.53 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-6-(3-prop-2-enoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 8863357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).