1-tert-butyl-2-methylidenepyrimidin-4-one

C9H14N2O — CID 58226900

IUPAC1-tert-butyl-2-methylidenepyrimidin-4-one
SMILESC=C1NC(=O)C=CN1C(C)(C)C
InChIInChI=1S/C9H14N2O/c1-7-10-8(12)5-6-11(7)9(2,3)4/h5-6H,1H2,2-4H3,(H,10,12)
InChIKeyPVKLZYUQJIQHTI-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.20
Rot. Bonds

About 1-tert-butyl-2-methylidenepyrimidin-4-one

1-tert-butyl-2-methylidenepyrimidin-4-one (PubChem CID 58226900) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-tert-butyl-2-methylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-2-methylidenepyrimidin-4-one
PubChem CID58226900
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name1-tert-butyl-2-methylidenepyrimidin-4-one
SMILESC=C1NC(=O)C=CN1C(C)(C)C
InChIInChI=1S/C9H14N2O/c1-7-10-8(12)5-6-11(7)9(2,3)4/h5-6H,1H2,2-4H3,(H,10,12)
InChIKeyPVKLZYUQJIQHTI-UHFFFAOYSA-N
XLogP1.20
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-tert-butyl-2-methylidenepyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-methylidenepyrimidin-4-one?
The IUPAC name of 1-tert-butyl-2-methylidenepyrimidin-4-one (CID 58226900) is 1-tert-butyl-2-methylidenepyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-2-methylidenepyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-2-methylidenepyrimidin-4-one is C=C1NC(=O)C=CN1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-methylidenepyrimidin-4-one?
The InChIKey is PVKLZYUQJIQHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-7-10-8(12)5-6-11(7)9(2,3)4/h5-6H,1H2,2-4H3,(H,10,12).
What are the key properties of 1-tert-butyl-2-methylidenepyrimidin-4-one?
1-tert-butyl-2-methylidenepyrimidin-4-one has a molecular weight of 166.22 g/mol, XLogP of 1.20, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-methylidenepyrimidin-4-one is sourced from PubChem (CID 58226900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).