3-tert-butylpyrimidin-4-one

C8H12N2O — CID 58930500

IUPAC3-tert-butylpyrimidin-4-one
SMILESCC(C)(C)n1cnccc1=O
InChIInChI=1S/C8H12N2O/c1-8(2,3)10-6-9-5-4-7(10)11/h4-6H,1-3H3
InChIKeyRQEGZRMPKNGVEW-UHFFFAOYSA-N
MW152.20 g/mol
LogP1.00
Rot. Bonds

About 3-tert-butylpyrimidin-4-one

3-tert-butylpyrimidin-4-one (PubChem CID 58930500) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 3-tert-butylpyrimidin-4-one.

Molecular Properties

Compound Name3-tert-butylpyrimidin-4-one
PubChem CID58930500
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name3-tert-butylpyrimidin-4-one
SMILESCC(C)(C)n1cnccc1=O
InChIInChI=1S/C8H12N2O/c1-8(2,3)10-6-9-5-4-7(10)11/h4-6H,1-3H3
InChIKeyRQEGZRMPKNGVEW-UHFFFAOYSA-N
XLogP1.00
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylpyrimidin-4-one?
The IUPAC name of 3-tert-butylpyrimidin-4-one (CID 58930500) is 3-tert-butylpyrimidin-4-one.
What is the SMILES notation for 3-tert-butylpyrimidin-4-one?
The canonical SMILES for 3-tert-butylpyrimidin-4-one is CC(C)(C)n1cnccc1=O.
What is the InChIKey of 3-tert-butylpyrimidin-4-one?
The InChIKey is RQEGZRMPKNGVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c1-8(2,3)10-6-9-5-4-7(10)11/h4-6H,1-3H3.
What are the key properties of 3-tert-butylpyrimidin-4-one?
3-tert-butylpyrimidin-4-one has a molecular weight of 152.20 g/mol, XLogP of 1.00, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylpyrimidin-4-one is sourced from PubChem (CID 58930500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).