3-(azetidin-3-ylmethyl)-6-tert-butylpyrimidin-4-one

C12H19N3O — CID 126857712

IUPAC3-(azetidin-3-ylmethyl)-6-tert-butylpyrimidin-4-one
SMILESCC(C)(C)c1cc(=O)n(CC2CNC2)cn1
InChIInChI=1S/C12H19N3O/c1-12(2,3)10-4-11(16)15(8-14-10)7-9-5-13-6-9/h4,8-9,13H,5-7H2,1-3H3
InChIKeyDUYHMGHMYRDXPK-UHFFFAOYSA-N
MW221.30 g/mol
LogP0.76
Rot. Bonds2

About 3-(azetidin-3-ylmethyl)-6-tert-butylpyrimidin-4-one

3-(azetidin-3-ylmethyl)-6-tert-butylpyrimidin-4-one (PubChem CID 126857712) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-(azetidin-3-ylmethyl)-6-tert-butylpyrimidin-4-one.

Molecular Properties

Compound Name3-(azetidin-3-ylmethyl)-6-tert-butylpyrimidin-4-one
PubChem CID126857712
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name3-(azetidin-3-ylmethyl)-6-tert-butylpyrimidin-4-one
SMILESCC(C)(C)c1cc(=O)n(CC2CNC2)cn1
InChIInChI=1S/C12H19N3O/c1-12(2,3)10-4-11(16)15(8-14-10)7-9-5-13-6-9/h4,8-9,13H,5-7H2,1-3H3
InChIKeyDUYHMGHMYRDXPK-UHFFFAOYSA-N
XLogP0.76
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-3-ylmethyl)-6-tert-butylpyrimidin-4-one?
The IUPAC name of 3-(azetidin-3-ylmethyl)-6-tert-butylpyrimidin-4-one (CID 126857712) is 3-(azetidin-3-ylmethyl)-6-tert-butylpyrimidin-4-one.
What is the SMILES notation for 3-(azetidin-3-ylmethyl)-6-tert-butylpyrimidin-4-one?
The canonical SMILES for 3-(azetidin-3-ylmethyl)-6-tert-butylpyrimidin-4-one is CC(C)(C)c1cc(=O)n(CC2CNC2)cn1.
What is the InChIKey of 3-(azetidin-3-ylmethyl)-6-tert-butylpyrimidin-4-one?
The InChIKey is DUYHMGHMYRDXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-12(2,3)10-4-11(16)15(8-14-10)7-9-5-13-6-9/h4,8-9,13H,5-7H2,1-3H3.
What are the key properties of 3-(azetidin-3-ylmethyl)-6-tert-butylpyrimidin-4-one?
3-(azetidin-3-ylmethyl)-6-tert-butylpyrimidin-4-one has a molecular weight of 221.30 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-3-ylmethyl)-6-tert-butylpyrimidin-4-one is sourced from PubChem (CID 126857712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).