1,4-ditert-butylpyrimidin-2-one

C12H20N2O — CID 23591874

IUPAC1,4-ditert-butylpyrimidin-2-one
SMILESCC(C)(C)c1ccn(C(C)(C)C)c(=O)n1
InChIInChI=1S/C12H20N2O/c1-11(2,3)9-7-8-14(10(15)13-9)12(4,5)6/h7-8H,1-6H3
InChIKeyUBPGRIAMBQHFGF-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.30
Rot. Bonds

About 1,4-ditert-butylpyrimidin-2-one

1,4-ditert-butylpyrimidin-2-one (PubChem CID 23591874) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 1,4-ditert-butylpyrimidin-2-one.

Molecular Properties

Compound Name1,4-ditert-butylpyrimidin-2-one
PubChem CID23591874
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name1,4-ditert-butylpyrimidin-2-one
SMILESCC(C)(C)c1ccn(C(C)(C)C)c(=O)n1
InChIInChI=1S/C12H20N2O/c1-11(2,3)9-7-8-14(10(15)13-9)12(4,5)6/h7-8H,1-6H3
InChIKeyUBPGRIAMBQHFGF-UHFFFAOYSA-N
XLogP2.30
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-ditert-butylpyrimidin-2-one?
The IUPAC name of 1,4-ditert-butylpyrimidin-2-one (CID 23591874) is 1,4-ditert-butylpyrimidin-2-one.
What is the SMILES notation for 1,4-ditert-butylpyrimidin-2-one?
The canonical SMILES for 1,4-ditert-butylpyrimidin-2-one is CC(C)(C)c1ccn(C(C)(C)C)c(=O)n1.
What is the InChIKey of 1,4-ditert-butylpyrimidin-2-one?
The InChIKey is UBPGRIAMBQHFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-11(2,3)9-7-8-14(10(15)13-9)12(4,5)6/h7-8H,1-6H3.
What are the key properties of 1,4-ditert-butylpyrimidin-2-one?
1,4-ditert-butylpyrimidin-2-one has a molecular weight of 208.30 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-ditert-butylpyrimidin-2-one is sourced from PubChem (CID 23591874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).