4-(6-hydroxyhexylamino)-2-propan-2-yl-1H-pyrimidin-6-one

C13H23N3O2 — CID 136866829

IUPAC4-(6-hydroxyhexylamino)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(NCCCCCCO)cc(=O)[nH]1
InChIInChI=1S/C13H23N3O2/c1-10(2)13-15-11(9-12(18)16-13)14-7-5-3-4-6-8-17/h9-10,17H,3-8H2,1-2H3,(H2,14,15,16,18)
InChIKeyLFUYNLKTJFPLSX-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.86
Rot. Bonds8

About 4-(6-hydroxyhexylamino)-2-propan-2-yl-1H-pyrimidin-6-one

4-(6-hydroxyhexylamino)-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136866829) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 4-(6-hydroxyhexylamino)-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(6-hydroxyhexylamino)-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136866829
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name4-(6-hydroxyhexylamino)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(NCCCCCCO)cc(=O)[nH]1
InChIInChI=1S/C13H23N3O2/c1-10(2)13-15-11(9-12(18)16-13)14-7-5-3-4-6-8-17/h9-10,17H,3-8H2,1-2H3,(H2,14,15,16,18)
InChIKeyLFUYNLKTJFPLSX-UHFFFAOYSA-N
XLogP1.86
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-hydroxyhexylamino)-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-(6-hydroxyhexylamino)-2-propan-2-yl-1H-pyrimidin-6-one (CID 136866829) is 4-(6-hydroxyhexylamino)-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(6-hydroxyhexylamino)-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(6-hydroxyhexylamino)-2-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1nc(NCCCCCCO)cc(=O)[nH]1.
What is the InChIKey of 4-(6-hydroxyhexylamino)-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is LFUYNLKTJFPLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-10(2)13-15-11(9-12(18)16-13)14-7-5-3-4-6-8-17/h9-10,17H,3-8H2,1-2H3,(H2,14,15,16,18).
What are the key properties of 4-(6-hydroxyhexylamino)-2-propan-2-yl-1H-pyrimidin-6-one?
4-(6-hydroxyhexylamino)-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 253.35 g/mol, XLogP of 1.86, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-hydroxyhexylamino)-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136866829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).