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

C15H21ClN2O — CID 114585022

IUPAC3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1nc(Cl)cc(=O)n1CC1CC2CCC1C2
InChIInChI=1S/C15H21ClN2O/c1-9(2)15-17-13(16)7-14(19)18(15)8-12-6-10-3-4-11(12)5-10/h7,9-12H,3-6,8H2,1-2H3
InChIKeyZZTIYLLCTWLBAD-UHFFFAOYSA-N
MW280.80 g/mol
LogP3.46
Rot. Bonds3

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

3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one (PubChem CID 114585022) has the molecular formula C15H21ClN2O and a molecular weight of 280.80 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one
PubChem CID114585022
Molecular FormulaC15H21ClN2O
Molecular Weight280.80 g/mol
Exact Mass280.13
IUPAC Name3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1nc(Cl)cc(=O)n1CC1CC2CCC1C2
InChIInChI=1S/C15H21ClN2O/c1-9(2)15-17-13(16)7-14(19)18(15)8-12-6-10-3-4-11(12)5-10/h7,9-12H,3-6,8H2,1-2H3
InChIKeyZZTIYLLCTWLBAD-UHFFFAOYSA-N
XLogP3.46
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one (CID 114585022) is 3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one is CC(C)c1nc(Cl)cc(=O)n1CC1CC2CCC1C2.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one?
The InChIKey is ZZTIYLLCTWLBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O/c1-9(2)15-17-13(16)7-14(19)18(15)8-12-6-10-3-4-11(12)5-10/h7,9-12H,3-6,8H2,1-2H3.
What are the key properties of 3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one?
3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one has a molecular weight of 280.80 g/mol, XLogP of 3.46, 3 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-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 114585022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).