2-[[amino(octyl)amino]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one

C17H26N4O2 — CID 121384940

IUPAC2-[[amino(octyl)amino]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one
SMILESCCCCCCCCN(N)Cc1cc(=O)n2cccc(O)c2n1
InChIInChI=1S/C17H26N4O2/c1-2-3-4-5-6-7-10-20(18)13-14-12-16(23)21-11-8-9-15(22)17(21)19-14/h8-9,11-12,22H,2-7,10,13,18H2,1H3
InChIKeyQHKOBMDDIMKICI-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.44
Rot. Bonds9

About 2-[[amino(octyl)amino]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one

2-[[amino(octyl)amino]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one (PubChem CID 121384940) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-[[amino(octyl)amino]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[amino(octyl)amino]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one
PubChem CID121384940
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name2-[[amino(octyl)amino]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one
SMILESCCCCCCCCN(N)Cc1cc(=O)n2cccc(O)c2n1
InChIInChI=1S/C17H26N4O2/c1-2-3-4-5-6-7-10-20(18)13-14-12-16(23)21-11-8-9-15(22)17(21)19-14/h8-9,11-12,22H,2-7,10,13,18H2,1H3
InChIKeyQHKOBMDDIMKICI-UHFFFAOYSA-N
XLogP2.44
TPSA83.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[amino(octyl)amino]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[amino(octyl)amino]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one (CID 121384940) is 2-[[amino(octyl)amino]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[amino(octyl)amino]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[amino(octyl)amino]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one is CCCCCCCCN(N)Cc1cc(=O)n2cccc(O)c2n1.
What is the InChIKey of 2-[[amino(octyl)amino]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one?
The InChIKey is QHKOBMDDIMKICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-2-3-4-5-6-7-10-20(18)13-14-12-16(23)21-11-8-9-15(22)17(21)19-14/h8-9,11-12,22H,2-7,10,13,18H2,1H3.
What are the key properties of 2-[[amino(octyl)amino]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one?
2-[[amino(octyl)amino]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one has a molecular weight of 318.42 g/mol, XLogP of 2.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino(octyl)amino]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 121384940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).