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

C9H15N3O — CID 162466530

IUPAC2-amino-5-tert-butyl-1-methylpyrimidin-4-one
SMILESCn1cc(C(C)(C)C)c(=O)nc1N
InChIInChI=1S/C9H15N3O/c1-9(2,3)6-5-12(4)8(10)11-7(6)13/h5H,1-4H3,(H2,10,11,13)
InChIKeyXOHCVAJYPLHLBV-UHFFFAOYSA-N
MW181.24 g/mol
LogP0.66
Rot. Bonds

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

2-amino-5-tert-butyl-1-methylpyrimidin-4-one (PubChem CID 162466530) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 2-amino-5-tert-butyl-1-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-amino-5-tert-butyl-1-methylpyrimidin-4-one
PubChem CID162466530
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name2-amino-5-tert-butyl-1-methylpyrimidin-4-one
SMILESCn1cc(C(C)(C)C)c(=O)nc1N
InChIInChI=1S/C9H15N3O/c1-9(2,3)6-5-12(4)8(10)11-7(6)13/h5H,1-4H3,(H2,10,11,13)
InChIKeyXOHCVAJYPLHLBV-UHFFFAOYSA-N
XLogP0.66
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-tert-butyl-1-methylpyrimidin-4-one?
The IUPAC name of 2-amino-5-tert-butyl-1-methylpyrimidin-4-one (CID 162466530) is 2-amino-5-tert-butyl-1-methylpyrimidin-4-one.
What is the SMILES notation for 2-amino-5-tert-butyl-1-methylpyrimidin-4-one?
The canonical SMILES for 2-amino-5-tert-butyl-1-methylpyrimidin-4-one is Cn1cc(C(C)(C)C)c(=O)nc1N.
What is the InChIKey of 2-amino-5-tert-butyl-1-methylpyrimidin-4-one?
The InChIKey is XOHCVAJYPLHLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-9(2,3)6-5-12(4)8(10)11-7(6)13/h5H,1-4H3,(H2,10,11,13).
What are the key properties of 2-amino-5-tert-butyl-1-methylpyrimidin-4-one?
2-amino-5-tert-butyl-1-methylpyrimidin-4-one has a molecular weight of 181.24 g/mol, XLogP of 0.66, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-tert-butyl-1-methylpyrimidin-4-one is sourced from PubChem (CID 162466530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).