4-amino-1-butan-2-yl-5-methylpyrimidin-2-one

C9H15N3O — CID 163974797

IUPAC4-amino-1-butan-2-yl-5-methylpyrimidin-2-one
SMILESCCC(C)n1cc(C)c(N)nc1=O
InChIInChI=1S/C9H15N3O/c1-4-7(3)12-5-6(2)8(10)11-9(12)13/h5,7H,4H2,1-3H3,(H2,10,11,13)
InChIKeySTEAPLSKXFFNCH-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.10
Rot. Bonds2

About 4-amino-1-butan-2-yl-5-methylpyrimidin-2-one

4-amino-1-butan-2-yl-5-methylpyrimidin-2-one (PubChem CID 163974797) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 4-amino-1-butan-2-yl-5-methylpyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-butan-2-yl-5-methylpyrimidin-2-one
PubChem CID163974797
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name4-amino-1-butan-2-yl-5-methylpyrimidin-2-one
SMILESCCC(C)n1cc(C)c(N)nc1=O
InChIInChI=1S/C9H15N3O/c1-4-7(3)12-5-6(2)8(10)11-9(12)13/h5,7H,4H2,1-3H3,(H2,10,11,13)
InChIKeySTEAPLSKXFFNCH-UHFFFAOYSA-N
XLogP1.10
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-butan-2-yl-5-methylpyrimidin-2-one?
The IUPAC name of 4-amino-1-butan-2-yl-5-methylpyrimidin-2-one (CID 163974797) is 4-amino-1-butan-2-yl-5-methylpyrimidin-2-one.
What is the SMILES notation for 4-amino-1-butan-2-yl-5-methylpyrimidin-2-one?
The canonical SMILES for 4-amino-1-butan-2-yl-5-methylpyrimidin-2-one is CCC(C)n1cc(C)c(N)nc1=O.
What is the InChIKey of 4-amino-1-butan-2-yl-5-methylpyrimidin-2-one?
The InChIKey is STEAPLSKXFFNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-4-7(3)12-5-6(2)8(10)11-9(12)13/h5,7H,4H2,1-3H3,(H2,10,11,13).
What are the key properties of 4-amino-1-butan-2-yl-5-methylpyrimidin-2-one?
4-amino-1-butan-2-yl-5-methylpyrimidin-2-one has a molecular weight of 181.24 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-butan-2-yl-5-methylpyrimidin-2-one is sourced from PubChem (CID 163974797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).