5-(chloromethyl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one

C13H18ClN3O — CID 114205198

IUPAC5-(chloromethyl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
SMILESCN1C2CCC1CC(c1ncc(CCl)c(=O)[nH]1)C2
InChIInChI=1S/C13H18ClN3O/c1-17-10-2-3-11(17)5-8(4-10)12-15-7-9(6-14)13(18)16-12/h7-8,10-11H,2-6H2,1H3,(H,15,16,18)
InChIKeyNZDKMYGDKZWRJO-UHFFFAOYSA-N
MW267.76 g/mol
LogP1.85
Rot. Bonds2

About 5-(chloromethyl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one

5-(chloromethyl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one (PubChem CID 114205198) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 5-(chloromethyl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(chloromethyl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
PubChem CID114205198
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name5-(chloromethyl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
SMILESCN1C2CCC1CC(c1ncc(CCl)c(=O)[nH]1)C2
InChIInChI=1S/C13H18ClN3O/c1-17-10-2-3-11(17)5-8(4-10)12-15-7-9(6-14)13(18)16-12/h7-8,10-11H,2-6H2,1H3,(H,15,16,18)
InChIKeyNZDKMYGDKZWRJO-UHFFFAOYSA-N
XLogP1.85
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 112680552
5-iodo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 112680568
2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 113385067
5-(aminomethyl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 113385093
4-amino-5-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 136923763
4,5-dimethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 136923769
4-(chloromethyl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 136927110

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(chloromethyl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one (CID 114205198) is 5-(chloromethyl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(chloromethyl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(chloromethyl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one is CN1C2CCC1CC(c1ncc(CCl)c(=O)[nH]1)C2.
What is the InChIKey of 5-(chloromethyl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one?
The InChIKey is NZDKMYGDKZWRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-17-10-2-3-11(17)5-8(4-10)12-15-7-9(6-14)13(18)16-12/h7-8,10-11H,2-6H2,1H3,(H,15,16,18).
What are the key properties of 5-(chloromethyl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one?
5-(chloromethyl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one has a molecular weight of 267.76 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 114205198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).