5-(aminomethyl)-3-propan-2-ylpyrimidin-4-one

C8H13N3O — CID 83873643

IUPAC5-(aminomethyl)-3-propan-2-ylpyrimidin-4-one
SMILESCC(C)n1cncc(CN)c1=O
InChIInChI=1S/C8H13N3O/c1-6(2)11-5-10-4-7(3-9)8(11)12/h4-6H,3,9H2,1-2H3
InChIKeyKLNFAGWBXHOSPG-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.28
Rot. Bonds2

About 5-(aminomethyl)-3-propan-2-ylpyrimidin-4-one

5-(aminomethyl)-3-propan-2-ylpyrimidin-4-one (PubChem CID 83873643) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 5-(aminomethyl)-3-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name5-(aminomethyl)-3-propan-2-ylpyrimidin-4-one
PubChem CID83873643
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name5-(aminomethyl)-3-propan-2-ylpyrimidin-4-one
SMILESCC(C)n1cncc(CN)c1=O
InChIInChI=1S/C8H13N3O/c1-6(2)11-5-10-4-7(3-9)8(11)12/h4-6H,3,9H2,1-2H3
InChIKeyKLNFAGWBXHOSPG-UHFFFAOYSA-N
XLogP0.28
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-3-propan-2-ylpyrimidin-4-one?
The IUPAC name of 5-(aminomethyl)-3-propan-2-ylpyrimidin-4-one (CID 83873643) is 5-(aminomethyl)-3-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 5-(aminomethyl)-3-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 5-(aminomethyl)-3-propan-2-ylpyrimidin-4-one is CC(C)n1cncc(CN)c1=O.
What is the InChIKey of 5-(aminomethyl)-3-propan-2-ylpyrimidin-4-one?
The InChIKey is KLNFAGWBXHOSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-6(2)11-5-10-4-7(3-9)8(11)12/h4-6H,3,9H2,1-2H3.
What are the key properties of 5-(aminomethyl)-3-propan-2-ylpyrimidin-4-one?
5-(aminomethyl)-3-propan-2-ylpyrimidin-4-one has a molecular weight of 167.21 g/mol, XLogP of 0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-3-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 83873643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).