3-[(5-aminopyrimidin-4-yl)-methylamino]-2-methylpropanenitrile

C9H13N5 — CID 79917514

IUPAC3-[(5-aminopyrimidin-4-yl)-methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)c1ncncc1N
InChIInChI=1S/C9H13N5/c1-7(3-10)5-14(2)9-8(11)4-12-6-13-9/h4,6-7H,5,11H2,1-2H3
InChIKeyCXUHKZJZTFIUFK-UHFFFAOYSA-N
MW191.24 g/mol
LogP0.65
Rot. Bonds3

About 3-[(5-aminopyrimidin-4-yl)-methylamino]-2-methylpropanenitrile

3-[(5-aminopyrimidin-4-yl)-methylamino]-2-methylpropanenitrile (PubChem CID 79917514) has the molecular formula C9H13N5 and a molecular weight of 191.24 g/mol. Its IUPAC name is 3-[(5-aminopyrimidin-4-yl)-methylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[(5-aminopyrimidin-4-yl)-methylamino]-2-methylpropanenitrile
PubChem CID79917514
Molecular FormulaC9H13N5
Molecular Weight191.24 g/mol
Exact Mass191.12
IUPAC Name3-[(5-aminopyrimidin-4-yl)-methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)c1ncncc1N
InChIInChI=1S/C9H13N5/c1-7(3-10)5-14(2)9-8(11)4-12-6-13-9/h4,6-7H,5,11H2,1-2H3
InChIKeyCXUHKZJZTFIUFK-UHFFFAOYSA-N
XLogP0.65
TPSA78.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.24
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-aminopyrimidin-4-yl)-methylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[(5-aminopyrimidin-4-yl)-methylamino]-2-methylpropanenitrile (CID 79917514) is 3-[(5-aminopyrimidin-4-yl)-methylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[(5-aminopyrimidin-4-yl)-methylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[(5-aminopyrimidin-4-yl)-methylamino]-2-methylpropanenitrile is CC(C#N)CN(C)c1ncncc1N.
What is the InChIKey of 3-[(5-aminopyrimidin-4-yl)-methylamino]-2-methylpropanenitrile?
The InChIKey is CXUHKZJZTFIUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5/c1-7(3-10)5-14(2)9-8(11)4-12-6-13-9/h4,6-7H,5,11H2,1-2H3.
What are the key properties of 3-[(5-aminopyrimidin-4-yl)-methylamino]-2-methylpropanenitrile?
3-[(5-aminopyrimidin-4-yl)-methylamino]-2-methylpropanenitrile has a molecular weight of 191.24 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-aminopyrimidin-4-yl)-methylamino]-2-methylpropanenitrile is sourced from PubChem (CID 79917514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).