3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]propanenitrile

C11H17N5 — CID 80753994

IUPAC3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]propanenitrile
SMILESCC(C)c1c(N)ncnc1N(C)CCC#N
InChIInChI=1S/C11H17N5/c1-8(2)9-10(13)14-7-15-11(9)16(3)6-4-5-12/h7-8H,4,6H2,1-3H3,(H2,13,14,15)
InChIKeyGDXKTHMEJFXXAE-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.53
Rot. Bonds4

About 3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]propanenitrile

3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]propanenitrile (PubChem CID 80753994) has the molecular formula C11H17N5 and a molecular weight of 219.29 g/mol. Its IUPAC name is 3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]propanenitrile
PubChem CID80753994
Molecular FormulaC11H17N5
Molecular Weight219.29 g/mol
Exact Mass219.15
IUPAC Name3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]propanenitrile
SMILESCC(C)c1c(N)ncnc1N(C)CCC#N
InChIInChI=1S/C11H17N5/c1-8(2)9-10(13)14-7-15-11(9)16(3)6-4-5-12/h7-8H,4,6H2,1-3H3,(H2,13,14,15)
InChIKeyGDXKTHMEJFXXAE-UHFFFAOYSA-N
XLogP1.53
TPSA78.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]propanenitrile?
The IUPAC name of 3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]propanenitrile (CID 80753994) is 3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]propanenitrile.
What is the SMILES notation for 3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]propanenitrile?
The canonical SMILES for 3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]propanenitrile is CC(C)c1c(N)ncnc1N(C)CCC#N.
What is the InChIKey of 3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]propanenitrile?
The InChIKey is GDXKTHMEJFXXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5/c1-8(2)9-10(13)14-7-15-11(9)16(3)6-4-5-12/h7-8H,4,6H2,1-3H3,(H2,13,14,15).
What are the key properties of 3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]propanenitrile?
3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]propanenitrile has a molecular weight of 219.29 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]propanenitrile is sourced from PubChem (CID 80753994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).