1-[4-(3-azabicyclo[3.1.0]hexan-3-yl)butyl]-4-phenylpyrimidin-2-one

C19H23N3O — CID 143551024

IUPAC1-[4-(3-azabicyclo[3.1.0]hexan-3-yl)butyl]-4-phenylpyrimidin-2-one
SMILESO=c1nc(-c2ccccc2)ccn1CCCCN1CC2CC2C1
InChIInChI=1S/C19H23N3O/c23-19-20-18(15-6-2-1-3-7-15)8-11-22(19)10-5-4-9-21-13-16-12-17(16)14-21/h1-3,6-8,11,16-17H,4-5,9-10,12-14H2
InChIKeyZVZQKWTZWZGOOZ-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.64
Rot. Bonds6

About 1-[4-(3-azabicyclo[3.1.0]hexan-3-yl)butyl]-4-phenylpyrimidin-2-one

1-[4-(3-azabicyclo[3.1.0]hexan-3-yl)butyl]-4-phenylpyrimidin-2-one (PubChem CID 143551024) has the molecular formula C19H23N3O and a molecular weight of 309.41 g/mol. Its IUPAC name is 1-[4-(3-azabicyclo[3.1.0]hexan-3-yl)butyl]-4-phenylpyrimidin-2-one.

Molecular Properties

Compound Name1-[4-(3-azabicyclo[3.1.0]hexan-3-yl)butyl]-4-phenylpyrimidin-2-one
PubChem CID143551024
Molecular FormulaC19H23N3O
Molecular Weight309.41 g/mol
Exact Mass309.18
IUPAC Name1-[4-(3-azabicyclo[3.1.0]hexan-3-yl)butyl]-4-phenylpyrimidin-2-one
SMILESO=c1nc(-c2ccccc2)ccn1CCCCN1CC2CC2C1
InChIInChI=1S/C19H23N3O/c23-19-20-18(15-6-2-1-3-7-15)8-11-22(19)10-5-4-9-21-13-16-12-17(16)14-21/h1-3,6-8,11,16-17H,4-5,9-10,12-14H2
InChIKeyZVZQKWTZWZGOOZ-UHFFFAOYSA-N
XLogP2.64
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.64
H-Bond Donors ≤ 50
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 1-[4-(3-azabicyclo[3.1.0]hexan-3-yl)butyl]-4-phenylpyrimidin-2-one?
The IUPAC name of 1-[4-(3-azabicyclo[3.1.0]hexan-3-yl)butyl]-4-phenylpyrimidin-2-one (CID 143551024) is 1-[4-(3-azabicyclo[3.1.0]hexan-3-yl)butyl]-4-phenylpyrimidin-2-one.
What is the SMILES notation for 1-[4-(3-azabicyclo[3.1.0]hexan-3-yl)butyl]-4-phenylpyrimidin-2-one?
The canonical SMILES for 1-[4-(3-azabicyclo[3.1.0]hexan-3-yl)butyl]-4-phenylpyrimidin-2-one is O=c1nc(-c2ccccc2)ccn1CCCCN1CC2CC2C1.
What is the InChIKey of 1-[4-(3-azabicyclo[3.1.0]hexan-3-yl)butyl]-4-phenylpyrimidin-2-one?
The InChIKey is ZVZQKWTZWZGOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O/c23-19-20-18(15-6-2-1-3-7-15)8-11-22(19)10-5-4-9-21-13-16-12-17(16)14-21/h1-3,6-8,11,16-17H,4-5,9-10,12-14H2.
What are the key properties of 1-[4-(3-azabicyclo[3.1.0]hexan-3-yl)butyl]-4-phenylpyrimidin-2-one?
1-[4-(3-azabicyclo[3.1.0]hexan-3-yl)butyl]-4-phenylpyrimidin-2-one has a molecular weight of 309.41 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-azabicyclo[3.1.0]hexan-3-yl)butyl]-4-phenylpyrimidin-2-one is sourced from PubChem (CID 143551024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).