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

C13H18ClN3O — CID 136927110

IUPAC4-(chloromethyl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
SMILESCN1C2CCC1CC(c1nc(CCl)cc(=O)[nH]1)C2
InChIInChI=1S/C13H18ClN3O/c1-17-10-2-3-11(17)5-8(4-10)13-15-9(7-14)6-12(18)16-13/h6,8,10-11H,2-5,7H2,1H3,(H,15,16,18)
InChIKeyZVHZYHMLGMVZDD-UHFFFAOYSA-N
MW267.76 g/mol
LogP1.85
Rot. Bonds2

About 4-(chloromethyl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one

4-(chloromethyl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one (PubChem CID 136927110) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(chloromethyl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
PubChem CID136927110
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name4-(chloromethyl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
SMILESCN1C2CCC1CC(c1nc(CCl)cc(=O)[nH]1)C2
InChIInChI=1S/C13H18ClN3O/c1-17-10-2-3-11(17)5-8(4-10)13-15-9(7-14)6-12(18)16-13/h6,8,10-11H,2-5,7H2,1H3,(H,15,16,18)
InChIKeyZVHZYHMLGMVZDD-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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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(chloromethyl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one (CID 136927110) is 4-(chloromethyl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(chloromethyl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(chloromethyl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one is CN1C2CCC1CC(c1nc(CCl)cc(=O)[nH]1)C2.
What is the InChIKey of 4-(chloromethyl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one?
The InChIKey is ZVHZYHMLGMVZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-17-10-2-3-11(17)5-8(4-10)13-15-9(7-14)6-12(18)16-13/h6,8,10-11H,2-5,7H2,1H3,(H,15,16,18).
What are the key properties of 4-(chloromethyl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one?
4-(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 4-(chloromethyl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136927110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).