1-[1-[[2-(C-ethyl-N-propylcarbonimidoyl)-5-hexan-3-yl-1,4-dihydropyrimidin-6-yl]methyl]piperidin-2-yl]ethenamine

C24H43N5 — CID 146182558

IUPAC1-[1-[[2-(C-ethyl-N-propylcarbonimidoyl)-5-hexan-3-yl-1,4-dihydropyrimidin-6-yl]methyl]piperidin-2-yl]ethenamine
SMILESC=C(N)C1CCCCN1CC1=C(C(CC)CCC)CN=C(/C(CC)=N/CCC)N1
InChIInChI=1S/C24H43N5/c1-6-12-19(8-3)20-16-27-24(21(9-4)26-14-7-2)28-22(20)17-29-15-11-10-13-23(29)18(5)25/h19,23H,5-17,25H2,1-4H3,(H,27,28)/b26-21+
InChIKeyBEJKUEYTOFSISS-YYADALCUSA-N
MW401.64 g/mol
LogP4.66
Rot. Bonds11

About 1-[1-[[2-(C-ethyl-N-propylcarbonimidoyl)-5-hexan-3-yl-1,4-dihydropyrimidin-6-yl]methyl]piperidin-2-yl]ethenamine

1-[1-[[2-(C-ethyl-N-propylcarbonimidoyl)-5-hexan-3-yl-1,4-dihydropyrimidin-6-yl]methyl]piperidin-2-yl]ethenamine (PubChem CID 146182558) has the molecular formula C24H43N5 and a molecular weight of 401.64 g/mol. Its IUPAC name is 1-[1-[[2-(C-ethyl-N-propylcarbonimidoyl)-5-hexan-3-yl-1,4-dihydropyrimidin-6-yl]methyl]piperidin-2-yl]ethenamine.

Molecular Properties

Compound Name1-[1-[[2-(C-ethyl-N-propylcarbonimidoyl)-5-hexan-3-yl-1,4-dihydropyrimidin-6-yl]methyl]piperidin-2-yl]ethenamine
PubChem CID146182558
Molecular FormulaC24H43N5
Molecular Weight401.64 g/mol
Exact Mass401.35
IUPAC Name1-[1-[[2-(C-ethyl-N-propylcarbonimidoyl)-5-hexan-3-yl-1,4-dihydropyrimidin-6-yl]methyl]piperidin-2-yl]ethenamine
SMILESC=C(N)C1CCCCN1CC1=C(C(CC)CCC)CN=C(/C(CC)=N/CCC)N1
InChIInChI=1S/C24H43N5/c1-6-12-19(8-3)20-16-27-24(21(9-4)26-14-7-2)28-22(20)17-29-15-11-10-13-23(29)18(5)25/h19,23H,5-17,25H2,1-4H3,(H,27,28)/b26-21+
InChIKeyBEJKUEYTOFSISS-YYADALCUSA-N
XLogP4.66
TPSA66.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.64
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[2-(C-ethyl-N-propylcarbonimidoyl)-5-hexan-3-yl-1,4-dihydropyrimidin-6-yl]methyl]piperidin-2-yl]ethenamine?
The IUPAC name of 1-[1-[[2-(C-ethyl-N-propylcarbonimidoyl)-5-hexan-3-yl-1,4-dihydropyrimidin-6-yl]methyl]piperidin-2-yl]ethenamine (CID 146182558) is 1-[1-[[2-(C-ethyl-N-propylcarbonimidoyl)-5-hexan-3-yl-1,4-dihydropyrimidin-6-yl]methyl]piperidin-2-yl]ethenamine.
What is the SMILES notation for 1-[1-[[2-(C-ethyl-N-propylcarbonimidoyl)-5-hexan-3-yl-1,4-dihydropyrimidin-6-yl]methyl]piperidin-2-yl]ethenamine?
The canonical SMILES for 1-[1-[[2-(C-ethyl-N-propylcarbonimidoyl)-5-hexan-3-yl-1,4-dihydropyrimidin-6-yl]methyl]piperidin-2-yl]ethenamine is C=C(N)C1CCCCN1CC1=C(C(CC)CCC)CN=C(/C(CC)=N/CCC)N1.
What is the InChIKey of 1-[1-[[2-(C-ethyl-N-propylcarbonimidoyl)-5-hexan-3-yl-1,4-dihydropyrimidin-6-yl]methyl]piperidin-2-yl]ethenamine?
The InChIKey is BEJKUEYTOFSISS-YYADALCUSA-N. The full InChI is InChI=1S/C24H43N5/c1-6-12-19(8-3)20-16-27-24(21(9-4)26-14-7-2)28-22(20)17-29-15-11-10-13-23(29)18(5)25/h19,23H,5-17,25H2,1-4H3,(H,27,28)/b26-21+.
What are the key properties of 1-[1-[[2-(C-ethyl-N-propylcarbonimidoyl)-5-hexan-3-yl-1,4-dihydropyrimidin-6-yl]methyl]piperidin-2-yl]ethenamine?
1-[1-[[2-(C-ethyl-N-propylcarbonimidoyl)-5-hexan-3-yl-1,4-dihydropyrimidin-6-yl]methyl]piperidin-2-yl]ethenamine has a molecular weight of 401.64 g/mol, XLogP of 4.66, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[2-(C-ethyl-N-propylcarbonimidoyl)-5-hexan-3-yl-1,4-dihydropyrimidin-6-yl]methyl]piperidin-2-yl]ethenamine is sourced from PubChem (CID 146182558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).