5-ethenyl-N-[1-[(E)-2-ethenylbut-2-enyl]piperidin-4-yl]-6-methylsulfanylpyrimidin-4-amine

C18H26N4S — CID 143775406

IUPAC5-ethenyl-N-[1-[(E)-2-ethenylbut-2-enyl]piperidin-4-yl]-6-methylsulfanylpyrimidin-4-amine
SMILESC=C/C(=C\C)CN1CCC(Nc2ncnc(SC)c2C=C)CC1
InChIInChI=1S/C18H26N4S/c1-5-14(6-2)12-22-10-8-15(9-11-22)21-17-16(7-3)18(23-4)20-13-19-17/h5-7,13,15H,1,3,8-12H2,2,4H3,(H,19,20,21)/b14-6+
InChIKeyHFVKLXSHVQPOBO-MKMNVTDBSA-N
MW330.50 g/mol
LogP3.85
Rot. Bonds7

About 5-ethenyl-N-[1-[(E)-2-ethenylbut-2-enyl]piperidin-4-yl]-6-methylsulfanylpyrimidin-4-amine

5-ethenyl-N-[1-[(E)-2-ethenylbut-2-enyl]piperidin-4-yl]-6-methylsulfanylpyrimidin-4-amine (PubChem CID 143775406) has the molecular formula C18H26N4S and a molecular weight of 330.50 g/mol. Its IUPAC name is 5-ethenyl-N-[1-[(E)-2-ethenylbut-2-enyl]piperidin-4-yl]-6-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name5-ethenyl-N-[1-[(E)-2-ethenylbut-2-enyl]piperidin-4-yl]-6-methylsulfanylpyrimidin-4-amine
PubChem CID143775406
Molecular FormulaC18H26N4S
Molecular Weight330.50 g/mol
Exact Mass330.19
IUPAC Name5-ethenyl-N-[1-[(E)-2-ethenylbut-2-enyl]piperidin-4-yl]-6-methylsulfanylpyrimidin-4-amine
SMILESC=C/C(=C\C)CN1CCC(Nc2ncnc(SC)c2C=C)CC1
InChIInChI=1S/C18H26N4S/c1-5-14(6-2)12-22-10-8-15(9-11-22)21-17-16(7-3)18(23-4)20-13-19-17/h5-7,13,15H,1,3,8-12H2,2,4H3,(H,19,20,21)/b14-6+
InChIKeyHFVKLXSHVQPOBO-MKMNVTDBSA-N
XLogP3.85
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-N-[1-[(E)-2-ethenylbut-2-enyl]piperidin-4-yl]-6-methylsulfanylpyrimidin-4-amine?
The IUPAC name of 5-ethenyl-N-[1-[(E)-2-ethenylbut-2-enyl]piperidin-4-yl]-6-methylsulfanylpyrimidin-4-amine (CID 143775406) is 5-ethenyl-N-[1-[(E)-2-ethenylbut-2-enyl]piperidin-4-yl]-6-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 5-ethenyl-N-[1-[(E)-2-ethenylbut-2-enyl]piperidin-4-yl]-6-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for 5-ethenyl-N-[1-[(E)-2-ethenylbut-2-enyl]piperidin-4-yl]-6-methylsulfanylpyrimidin-4-amine is C=C/C(=C\C)CN1CCC(Nc2ncnc(SC)c2C=C)CC1.
What is the InChIKey of 5-ethenyl-N-[1-[(E)-2-ethenylbut-2-enyl]piperidin-4-yl]-6-methylsulfanylpyrimidin-4-amine?
The InChIKey is HFVKLXSHVQPOBO-MKMNVTDBSA-N. The full InChI is InChI=1S/C18H26N4S/c1-5-14(6-2)12-22-10-8-15(9-11-22)21-17-16(7-3)18(23-4)20-13-19-17/h5-7,13,15H,1,3,8-12H2,2,4H3,(H,19,20,21)/b14-6+.
What are the key properties of 5-ethenyl-N-[1-[(E)-2-ethenylbut-2-enyl]piperidin-4-yl]-6-methylsulfanylpyrimidin-4-amine?
5-ethenyl-N-[1-[(E)-2-ethenylbut-2-enyl]piperidin-4-yl]-6-methylsulfanylpyrimidin-4-amine has a molecular weight of 330.50 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-N-[1-[(E)-2-ethenylbut-2-enyl]piperidin-4-yl]-6-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 143775406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).