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

C24H44N4S — CID 143775405

IUPACethane;5-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.CC.CC.CC
InChIInChI=1S/C18H26N4S.3C2H6/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;3*1-2/h5-7,13,15H,1,3,8-12H2,2,4H3,(H,19,20,21);3*1-2H3/b14-6+;;;
InChIKeyJPBHHUDSNJLCBZ-DHDLBUMISA-N
MW420.71 g/mol
LogP6.93
Rot. Bonds7

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

ethane;5-ethenyl-N-[1-[(E)-2-ethenylbut-2-enyl]piperidin-4-yl]-6-methylsulfanylpyrimidin-4-amine (PubChem CID 143775405) has the molecular formula C24H44N4S and a molecular weight of 420.71 g/mol. Its IUPAC name is ethane;5-ethenyl-N-[1-[(E)-2-ethenylbut-2-enyl]piperidin-4-yl]-6-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Nameethane;5-ethenyl-N-[1-[(E)-2-ethenylbut-2-enyl]piperidin-4-yl]-6-methylsulfanylpyrimidin-4-amine
PubChem CID143775405
Molecular FormulaC24H44N4S
Molecular Weight420.71 g/mol
Exact Mass420.33
IUPAC Nameethane;5-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.CC.CC.CC
InChIInChI=1S/C18H26N4S.3C2H6/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;3*1-2/h5-7,13,15H,1,3,8-12H2,2,4H3,(H,19,20,21);3*1-2H3/b14-6+;;;
InChIKeyJPBHHUDSNJLCBZ-DHDLBUMISA-N
XLogP6.93
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.71
LogP ≤ 56.93
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 ethane;5-ethenyl-N-[1-[(E)-2-ethenylbut-2-enyl]piperidin-4-yl]-6-methylsulfanylpyrimidin-4-amine?
The IUPAC name of ethane;5-ethenyl-N-[1-[(E)-2-ethenylbut-2-enyl]piperidin-4-yl]-6-methylsulfanylpyrimidin-4-amine (CID 143775405) is ethane;5-ethenyl-N-[1-[(E)-2-ethenylbut-2-enyl]piperidin-4-yl]-6-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for ethane;5-ethenyl-N-[1-[(E)-2-ethenylbut-2-enyl]piperidin-4-yl]-6-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for ethane;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.CC.CC.CC.
What is the InChIKey of ethane;5-ethenyl-N-[1-[(E)-2-ethenylbut-2-enyl]piperidin-4-yl]-6-methylsulfanylpyrimidin-4-amine?
The InChIKey is JPBHHUDSNJLCBZ-DHDLBUMISA-N. The full InChI is InChI=1S/C18H26N4S.3C2H6/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;3*1-2/h5-7,13,15H,1,3,8-12H2,2,4H3,(H,19,20,21);3*1-2H3/b14-6+;;;.
What are the key properties of ethane;5-ethenyl-N-[1-[(E)-2-ethenylbut-2-enyl]piperidin-4-yl]-6-methylsulfanylpyrimidin-4-amine?
ethane;5-ethenyl-N-[1-[(E)-2-ethenylbut-2-enyl]piperidin-4-yl]-6-methylsulfanylpyrimidin-4-amine has a molecular weight of 420.71 g/mol, XLogP of 6.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-ethenyl-N-[1-[(E)-2-ethenylbut-2-enyl]piperidin-4-yl]-6-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 143775405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).