ethyl 4-[[1,3-dimethyl-4-[(E)-2-methylhex-4-enyl]-2-oxo-6-sulfanylidenepyrimidin-5-yl]amino]butanoate

C19H31N3O3S — CID 155185308

IUPACethyl 4-[[1,3-dimethyl-4-[(E)-2-methylhex-4-enyl]-2-oxo-6-sulfanylidenepyrimidin-5-yl]amino]butanoate
SMILESC/C=C/CC(C)Cc1c(NCCCC(=O)OCC)c(=S)n(C)c(=O)n1C
InChIInChI=1S/C19H31N3O3S/c1-6-8-10-14(3)13-15-17(18(26)22(5)19(24)21(15)4)20-12-9-11-16(23)25-7-2/h6,8,14,20H,7,9-13H2,1-5H3/b8-6+
InChIKeyIBGFGUXMMDJLLO-SOFGYWHQSA-N
MW381.54 g/mol
LogP3.35
Rot. Bonds10

About ethyl 4-[[1,3-dimethyl-4-[(E)-2-methylhex-4-enyl]-2-oxo-6-sulfanylidenepyrimidin-5-yl]amino]butanoate

ethyl 4-[[1,3-dimethyl-4-[(E)-2-methylhex-4-enyl]-2-oxo-6-sulfanylidenepyrimidin-5-yl]amino]butanoate (PubChem CID 155185308) has the molecular formula C19H31N3O3S and a molecular weight of 381.54 g/mol. Its IUPAC name is ethyl 4-[[1,3-dimethyl-4-[(E)-2-methylhex-4-enyl]-2-oxo-6-sulfanylidenepyrimidin-5-yl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[1,3-dimethyl-4-[(E)-2-methylhex-4-enyl]-2-oxo-6-sulfanylidenepyrimidin-5-yl]amino]butanoate
PubChem CID155185308
Molecular FormulaC19H31N3O3S
Molecular Weight381.54 g/mol
Exact Mass381.21
IUPAC Nameethyl 4-[[1,3-dimethyl-4-[(E)-2-methylhex-4-enyl]-2-oxo-6-sulfanylidenepyrimidin-5-yl]amino]butanoate
SMILESC/C=C/CC(C)Cc1c(NCCCC(=O)OCC)c(=S)n(C)c(=O)n1C
InChIInChI=1S/C19H31N3O3S/c1-6-8-10-14(3)13-15-17(18(26)22(5)19(24)21(15)4)20-12-9-11-16(23)25-7-2/h6,8,14,20H,7,9-13H2,1-5H3/b8-6+
InChIKeyIBGFGUXMMDJLLO-SOFGYWHQSA-N
XLogP3.35
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[[1,3-dimethyl-4-[(E)-2-methylhex-4-enyl]-2-oxo-6-sulfanylidenepyrimidin-5-yl]amino]butanoate with MolForge

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Related Compounds

ethyl 5-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)pentanoate
CID 155185476
ethyl 4-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]butanoate
CID 64575628
ethyl 4-(6-amino-2,3-difluoroanilino)butanoate
CID 64576159
ethyl 3-[(4-ethoxy-4-oxobutyl)amino]butanoate
CID 64579524
ethyl 4-hydrazinylbutanoate;hydrochloride
CID 88780501
ethyl 4-[(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)amino]butanoate
CID 66025704
ethyl 4-[[1-(methylamino)-1-oxopropan-2-yl]amino]butanoate
CID 60671956
diethyl 2-[[10-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-10-oxodecanoyl]amino]pentanedioate
CID 3104562
diethyl (2S)-2-[[9-[[(2R)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-9-oxononanoyl]amino]pentanedioate
CID 92532578
ethyl 4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]butanoate
CID 60648237
ethyl 4-(propylamino)butanoate;hydrochloride
CID 88662585
ethyl 4-(2-chloropropanoylamino)butanoate
CID 64576746

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1,3-dimethyl-4-[(E)-2-methylhex-4-enyl]-2-oxo-6-sulfanylidenepyrimidin-5-yl]amino]butanoate?
The IUPAC name of ethyl 4-[[1,3-dimethyl-4-[(E)-2-methylhex-4-enyl]-2-oxo-6-sulfanylidenepyrimidin-5-yl]amino]butanoate (CID 155185308) is ethyl 4-[[1,3-dimethyl-4-[(E)-2-methylhex-4-enyl]-2-oxo-6-sulfanylidenepyrimidin-5-yl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[1,3-dimethyl-4-[(E)-2-methylhex-4-enyl]-2-oxo-6-sulfanylidenepyrimidin-5-yl]amino]butanoate?
The canonical SMILES for ethyl 4-[[1,3-dimethyl-4-[(E)-2-methylhex-4-enyl]-2-oxo-6-sulfanylidenepyrimidin-5-yl]amino]butanoate is C/C=C/CC(C)Cc1c(NCCCC(=O)OCC)c(=S)n(C)c(=O)n1C.
What is the InChIKey of ethyl 4-[[1,3-dimethyl-4-[(E)-2-methylhex-4-enyl]-2-oxo-6-sulfanylidenepyrimidin-5-yl]amino]butanoate?
The InChIKey is IBGFGUXMMDJLLO-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H31N3O3S/c1-6-8-10-14(3)13-15-17(18(26)22(5)19(24)21(15)4)20-12-9-11-16(23)25-7-2/h6,8,14,20H,7,9-13H2,1-5H3/b8-6+.
What are the key properties of ethyl 4-[[1,3-dimethyl-4-[(E)-2-methylhex-4-enyl]-2-oxo-6-sulfanylidenepyrimidin-5-yl]amino]butanoate?
ethyl 4-[[1,3-dimethyl-4-[(E)-2-methylhex-4-enyl]-2-oxo-6-sulfanylidenepyrimidin-5-yl]amino]butanoate has a molecular weight of 381.54 g/mol, XLogP of 3.35, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1,3-dimethyl-4-[(E)-2-methylhex-4-enyl]-2-oxo-6-sulfanylidenepyrimidin-5-yl]amino]butanoate is sourced from PubChem (CID 155185308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).