5-(aminomethyl)-1-tert-butylpyrimidin-4-one

C9H15N3O — CID 115114462

IUPAC5-(aminomethyl)-1-tert-butylpyrimidin-4-one
SMILESCC(C)(C)n1cnc(=O)c(CN)c1
InChIInChI=1S/C9H15N3O/c1-9(2,3)12-5-7(4-10)8(13)11-6-12/h5-6H,4,10H2,1-3H3
InChIKeyHYCWIFVWOMWXRV-UHFFFAOYSA-N
MW181.24 g/mol
LogP0.46
Rot. Bonds1

About 5-(aminomethyl)-1-tert-butylpyrimidin-4-one

5-(aminomethyl)-1-tert-butylpyrimidin-4-one (PubChem CID 115114462) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 5-(aminomethyl)-1-tert-butylpyrimidin-4-one.

Molecular Properties

Compound Name5-(aminomethyl)-1-tert-butylpyrimidin-4-one
PubChem CID115114462
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name5-(aminomethyl)-1-tert-butylpyrimidin-4-one
SMILESCC(C)(C)n1cnc(=O)c(CN)c1
InChIInChI=1S/C9H15N3O/c1-9(2,3)12-5-7(4-10)8(13)11-6-12/h5-6H,4,10H2,1-3H3
InChIKeyHYCWIFVWOMWXRV-UHFFFAOYSA-N
XLogP0.46
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1-tert-butylpyrimidin-4-one?
The IUPAC name of 5-(aminomethyl)-1-tert-butylpyrimidin-4-one (CID 115114462) is 5-(aminomethyl)-1-tert-butylpyrimidin-4-one.
What is the SMILES notation for 5-(aminomethyl)-1-tert-butylpyrimidin-4-one?
The canonical SMILES for 5-(aminomethyl)-1-tert-butylpyrimidin-4-one is CC(C)(C)n1cnc(=O)c(CN)c1.
What is the InChIKey of 5-(aminomethyl)-1-tert-butylpyrimidin-4-one?
The InChIKey is HYCWIFVWOMWXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-9(2,3)12-5-7(4-10)8(13)11-6-12/h5-6H,4,10H2,1-3H3.
What are the key properties of 5-(aminomethyl)-1-tert-butylpyrimidin-4-one?
5-(aminomethyl)-1-tert-butylpyrimidin-4-one has a molecular weight of 181.24 g/mol, XLogP of 0.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-1-tert-butylpyrimidin-4-one is sourced from PubChem (CID 115114462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).