1-tert-butyl-5-deuterio-4-methylpyrimidin-2-one

C9H14N2O — CID 129013324

IUPAC1-tert-butyl-5-deuterio-4-methylpyrimidin-2-one
SMILES[2H]c1cn(C(C)(C)C)c(=O)nc1C
InChIInChI=1S/C9H14N2O/c1-7-5-6-11(8(12)10-7)9(2,3)4/h5-6H,1-4H3/i5D
InChIKeyYHHONNFQFJUGHK-UICOGKGYSA-N
MW167.23 g/mol
LogP1.31
Rot. Bonds

About 1-tert-butyl-5-deuterio-4-methylpyrimidin-2-one

1-tert-butyl-5-deuterio-4-methylpyrimidin-2-one (PubChem CID 129013324) has the molecular formula C9H14N2O and a molecular weight of 167.23 g/mol. Its IUPAC name is 1-tert-butyl-5-deuterio-4-methylpyrimidin-2-one.

Molecular Properties

Compound Name1-tert-butyl-5-deuterio-4-methylpyrimidin-2-one
PubChem CID129013324
Molecular FormulaC9H14N2O
Molecular Weight167.23 g/mol
Exact Mass167.12
IUPAC Name1-tert-butyl-5-deuterio-4-methylpyrimidin-2-one
SMILES[2H]c1cn(C(C)(C)C)c(=O)nc1C
InChIInChI=1S/C9H14N2O/c1-7-5-6-11(8(12)10-7)9(2,3)4/h5-6H,1-4H3/i5D
InChIKeyYHHONNFQFJUGHK-UICOGKGYSA-N
XLogP1.31
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-tert-butyl-5-deuterio-4-methylpyrimidin-2-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-5-deuterio-4-methylpyrimidin-2-one?
The IUPAC name of 1-tert-butyl-5-deuterio-4-methylpyrimidin-2-one (CID 129013324) is 1-tert-butyl-5-deuterio-4-methylpyrimidin-2-one.
What is the SMILES notation for 1-tert-butyl-5-deuterio-4-methylpyrimidin-2-one?
The canonical SMILES for 1-tert-butyl-5-deuterio-4-methylpyrimidin-2-one is [2H]c1cn(C(C)(C)C)c(=O)nc1C.
What is the InChIKey of 1-tert-butyl-5-deuterio-4-methylpyrimidin-2-one?
The InChIKey is YHHONNFQFJUGHK-UICOGKGYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-7-5-6-11(8(12)10-7)9(2,3)4/h5-6H,1-4H3/i5D.
What are the key properties of 1-tert-butyl-5-deuterio-4-methylpyrimidin-2-one?
1-tert-butyl-5-deuterio-4-methylpyrimidin-2-one has a molecular weight of 167.23 g/mol, XLogP of 1.31, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-deuterio-4-methylpyrimidin-2-one is sourced from PubChem (CID 129013324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).