5-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C13H22N6O — CID 79662142

IUPAC5-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCN(Cc1cc(=O)n2[nH]cnc2n1)CC(C)(C)CN
InChIInChI=1S/C13H22N6O/c1-4-18(8-13(2,3)7-14)6-10-5-11(20)19-12(17-10)15-9-16-19/h5,9H,4,6-8,14H2,1-3H3,(H,15,16,17)
InChIKeyMYWBCIIDQPYXDI-UHFFFAOYSA-N
MW278.36 g/mol
LogP0.22
Rot. Bonds6

About 5-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 79662142) has the molecular formula C13H22N6O and a molecular weight of 278.36 g/mol. Its IUPAC name is 5-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID79662142
Molecular FormulaC13H22N6O
Molecular Weight278.36 g/mol
Exact Mass278.19
IUPAC Name5-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCN(Cc1cc(=O)n2[nH]cnc2n1)CC(C)(C)CN
InChIInChI=1S/C13H22N6O/c1-4-18(8-13(2,3)7-14)6-10-5-11(20)19-12(17-10)15-9-16-19/h5,9H,4,6-8,14H2,1-3H3,(H,15,16,17)
InChIKeyMYWBCIIDQPYXDI-UHFFFAOYSA-N
XLogP0.22
TPSA92.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 79662142) is 5-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCN(Cc1cc(=O)n2[nH]cnc2n1)CC(C)(C)CN.
What is the InChIKey of 5-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is MYWBCIIDQPYXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O/c1-4-18(8-13(2,3)7-14)6-10-5-11(20)19-12(17-10)15-9-16-19/h5,9H,4,6-8,14H2,1-3H3,(H,15,16,17).
What are the key properties of 5-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 278.36 g/mol, XLogP of 0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 79662142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).