3-tert-butyl-2,5-dimethylpyrimidin-4-one

C10H16N2O — CID 54212695

IUPAC3-tert-butyl-2,5-dimethylpyrimidin-4-one
SMILESCc1cnc(C)n(C(C)(C)C)c1=O
InChIInChI=1S/C10H16N2O/c1-7-6-11-8(2)12(9(7)13)10(3,4)5/h6H,1-5H3
InChIKeyPXAOERBBJBJHKM-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.62
Rot. Bonds

About 3-tert-butyl-2,5-dimethylpyrimidin-4-one

3-tert-butyl-2,5-dimethylpyrimidin-4-one (PubChem CID 54212695) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 3-tert-butyl-2,5-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-tert-butyl-2,5-dimethylpyrimidin-4-one
PubChem CID54212695
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name3-tert-butyl-2,5-dimethylpyrimidin-4-one
SMILESCc1cnc(C)n(C(C)(C)C)c1=O
InChIInChI=1S/C10H16N2O/c1-7-6-11-8(2)12(9(7)13)10(3,4)5/h6H,1-5H3
InChIKeyPXAOERBBJBJHKM-UHFFFAOYSA-N
XLogP1.62
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2,5-dimethylpyrimidin-4-one?
The IUPAC name of 3-tert-butyl-2,5-dimethylpyrimidin-4-one (CID 54212695) is 3-tert-butyl-2,5-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-tert-butyl-2,5-dimethylpyrimidin-4-one?
The canonical SMILES for 3-tert-butyl-2,5-dimethylpyrimidin-4-one is Cc1cnc(C)n(C(C)(C)C)c1=O.
What is the InChIKey of 3-tert-butyl-2,5-dimethylpyrimidin-4-one?
The InChIKey is PXAOERBBJBJHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-7-6-11-8(2)12(9(7)13)10(3,4)5/h6H,1-5H3.
What are the key properties of 3-tert-butyl-2,5-dimethylpyrimidin-4-one?
3-tert-butyl-2,5-dimethylpyrimidin-4-one has a molecular weight of 180.25 g/mol, XLogP of 1.62, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2,5-dimethylpyrimidin-4-one is sourced from PubChem (CID 54212695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).