3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloro-2-methylpyrimidin-4-one

C13H17ClN2O — CID 114581899

IUPAC3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloro-2-methylpyrimidin-4-one
SMILESCc1nc(Cl)cc(=O)n1CC1CC2CCC1C2
InChIInChI=1S/C13H17ClN2O/c1-8-15-12(14)6-13(17)16(8)7-11-5-9-2-3-10(11)4-9/h6,9-11H,2-5,7H2,1H3
InChIKeyNKAYNGPMYLVZKK-UHFFFAOYSA-N
MW252.74 g/mol
LogP2.64
Rot. Bonds2

About 3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloro-2-methylpyrimidin-4-one

3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloro-2-methylpyrimidin-4-one (PubChem CID 114581899) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloro-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloro-2-methylpyrimidin-4-one
PubChem CID114581899
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloro-2-methylpyrimidin-4-one
SMILESCc1nc(Cl)cc(=O)n1CC1CC2CCC1C2
InChIInChI=1S/C13H17ClN2O/c1-8-15-12(14)6-13(17)16(8)7-11-5-9-2-3-10(11)4-9/h6,9-11H,2-5,7H2,1H3
InChIKeyNKAYNGPMYLVZKK-UHFFFAOYSA-N
XLogP2.64
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-Bicyclo[2.2.1]heptanylmethyl)-5-bromo-2-methylpyrimidin-4-one
CID 79562122
3-(2-Bicyclo[2.2.1]heptanylmethyl)-5-iodo-2-methylpyrimidin-4-one
CID 79562418
3-(2-Bicyclo[2.2.1]heptanylmethyl)-6-chloro-2-cyclopropylpyrimidin-4-one
CID 113604574
6-Chloro-3-(3,5-dimethylcyclohexyl)-2-methylpyrimidin-4-one
CID 114581699
6-Chloro-3-(3,4-dimethylcyclohexyl)-2-methylpyrimidin-4-one
CID 114581901
6-Chloro-3-(cyclohexylmethyl)-2-methylpyrimidin-4-one
CID 114581922
3-(2-Bicyclo[2.2.1]heptanylmethyl)-6-chloropyrimidin-4-one
CID 114582339
3-(2-Bicyclo[2.2.1]heptanylmethyl)-5,6-dichloropyrimidin-4-one
CID 114583197
3-(2-Bicyclo[2.2.1]heptanylmethyl)-6-chloro-5-iodopyrimidin-4-one
CID 114584051
3-(2-Bicyclo[2.2.1]heptanylmethyl)-6-chloro-2-ethylpyrimidin-4-one
CID 114584409
3-(2-Bicyclo[2.2.1]heptanylmethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one
CID 114585022
3-(2-Bicyclo[2.2.1]heptanylmethyl)pyrimidin-4-one
CID 116622758

Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloro-2-methylpyrimidin-4-one?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloro-2-methylpyrimidin-4-one (CID 114581899) is 3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloro-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloro-2-methylpyrimidin-4-one?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloro-2-methylpyrimidin-4-one is Cc1nc(Cl)cc(=O)n1CC1CC2CCC1C2.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloro-2-methylpyrimidin-4-one?
The InChIKey is NKAYNGPMYLVZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-8-15-12(14)6-13(17)16(8)7-11-5-9-2-3-10(11)4-9/h6,9-11H,2-5,7H2,1H3.
What are the key properties of 3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloro-2-methylpyrimidin-4-one?
3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloro-2-methylpyrimidin-4-one has a molecular weight of 252.74 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloro-2-methylpyrimidin-4-one is sourced from PubChem (CID 114581899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).