2-tert-butyl-4-methoxy-1H-pyrimidin-6-one

C9H14N2O2 — CID 14279696

IUPAC2-tert-butyl-4-methoxy-1H-pyrimidin-6-one
SMILESCOc1cc(=O)[nH]c(C(C)(C)C)n1
InChIInChI=1S/C9H14N2O2/c1-9(2,3)8-10-6(12)5-7(11-8)13-4/h5H,1-4H3,(H,10,11,12)
InChIKeyWTRJNJSYUUFXIL-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.08
Rot. Bonds1

About 2-tert-butyl-4-methoxy-1H-pyrimidin-6-one

2-tert-butyl-4-methoxy-1H-pyrimidin-6-one (PubChem CID 14279696) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-tert-butyl-4-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-tert-butyl-4-methoxy-1H-pyrimidin-6-one
PubChem CID14279696
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name2-tert-butyl-4-methoxy-1H-pyrimidin-6-one
SMILESCOc1cc(=O)[nH]c(C(C)(C)C)n1
InChIInChI=1S/C9H14N2O2/c1-9(2,3)8-10-6(12)5-7(11-8)13-4/h5H,1-4H3,(H,10,11,12)
InChIKeyWTRJNJSYUUFXIL-UHFFFAOYSA-N
XLogP1.08
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 2-tert-butyl-4-methoxy-1H-pyrimidin-6-one (CID 14279696) is 2-tert-butyl-4-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-tert-butyl-4-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-tert-butyl-4-methoxy-1H-pyrimidin-6-one is COc1cc(=O)[nH]c(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-4-methoxy-1H-pyrimidin-6-one?
The InChIKey is WTRJNJSYUUFXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-9(2,3)8-10-6(12)5-7(11-8)13-4/h5H,1-4H3,(H,10,11,12).
What are the key properties of 2-tert-butyl-4-methoxy-1H-pyrimidin-6-one?
2-tert-butyl-4-methoxy-1H-pyrimidin-6-one has a molecular weight of 182.22 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 14279696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).