4-benzyl-2-(4-hydroxybutylamino)-1H-pyrimidin-6-one

C15H19N3O2 — CID 135456710

IUPAC4-benzyl-2-(4-hydroxybutylamino)-1H-pyrimidin-6-one
SMILESO=c1cc(Cc2ccccc2)nc(NCCCCO)[nH]1
InChIInChI=1S/C15H19N3O2/c19-9-5-4-8-16-15-17-13(11-14(20)18-15)10-12-6-2-1-3-7-12/h1-3,6-7,11,19H,4-5,8-10H2,(H2,16,17,18,20)
InChIKeyODTJYSABNLVOOU-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.55
Rot. Bonds7

About 4-benzyl-2-(4-hydroxybutylamino)-1H-pyrimidin-6-one

4-benzyl-2-(4-hydroxybutylamino)-1H-pyrimidin-6-one (PubChem CID 135456710) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 4-benzyl-2-(4-hydroxybutylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-benzyl-2-(4-hydroxybutylamino)-1H-pyrimidin-6-one
PubChem CID135456710
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name4-benzyl-2-(4-hydroxybutylamino)-1H-pyrimidin-6-one
SMILESO=c1cc(Cc2ccccc2)nc(NCCCCO)[nH]1
InChIInChI=1S/C15H19N3O2/c19-9-5-4-8-16-15-17-13(11-14(20)18-15)10-12-6-2-1-3-7-12/h1-3,6-7,11,19H,4-5,8-10H2,(H2,16,17,18,20)
InChIKeyODTJYSABNLVOOU-UHFFFAOYSA-N
XLogP1.55
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.55
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-benzyl-2-(4-hydroxybutylamino)-1H-pyrimidin-6-one?
The IUPAC name of 4-benzyl-2-(4-hydroxybutylamino)-1H-pyrimidin-6-one (CID 135456710) is 4-benzyl-2-(4-hydroxybutylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-benzyl-2-(4-hydroxybutylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 4-benzyl-2-(4-hydroxybutylamino)-1H-pyrimidin-6-one is O=c1cc(Cc2ccccc2)nc(NCCCCO)[nH]1.
What is the InChIKey of 4-benzyl-2-(4-hydroxybutylamino)-1H-pyrimidin-6-one?
The InChIKey is ODTJYSABNLVOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c19-9-5-4-8-16-15-17-13(11-14(20)18-15)10-12-6-2-1-3-7-12/h1-3,6-7,11,19H,4-5,8-10H2,(H2,16,17,18,20).
What are the key properties of 4-benzyl-2-(4-hydroxybutylamino)-1H-pyrimidin-6-one?
4-benzyl-2-(4-hydroxybutylamino)-1H-pyrimidin-6-one has a molecular weight of 273.34 g/mol, XLogP of 1.55, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-(4-hydroxybutylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 135456710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).