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

C12H19N5 — CID 80828643

IUPAC3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]butanenitrile
SMILESCC(C)c1c(N)ncnc1N(C)C(C)CC#N
InChIInChI=1S/C12H19N5/c1-8(2)10-11(14)15-7-16-12(10)17(4)9(3)5-6-13/h7-9H,5H2,1-4H3,(H2,14,15,16)
InChIKeyLYQTWBYGERECRT-UHFFFAOYSA-N
MW233.32 g/mol
LogP1.92
Rot. Bonds4

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

3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]butanenitrile (PubChem CID 80828643) has the molecular formula C12H19N5 and a molecular weight of 233.32 g/mol. Its IUPAC name is 3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]butanenitrile.

Molecular Properties

Compound Name3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]butanenitrile
PubChem CID80828643
Molecular FormulaC12H19N5
Molecular Weight233.32 g/mol
Exact Mass233.16
IUPAC Name3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]butanenitrile
SMILESCC(C)c1c(N)ncnc1N(C)C(C)CC#N
InChIInChI=1S/C12H19N5/c1-8(2)10-11(14)15-7-16-12(10)17(4)9(3)5-6-13/h7-9H,5H2,1-4H3,(H2,14,15,16)
InChIKeyLYQTWBYGERECRT-UHFFFAOYSA-N
XLogP1.92
TPSA78.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.32
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(6-amino-5-ethylpyrimidin-4-yl)-methylamino]butanenitrile
CID 80828255
2-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]propan-1-ol
CID 104557069
3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]propanenitrile
CID 80753994
3-[(3-aminopyrazin-2-yl)-methylamino]butanenitrile
CID 102986461
4-N,4-N-diethyl-5-propan-2-ylpyrimidine-4,6-diamine
CID 80767161
3-[[6-(ethylamino)-5-propylpyrimidin-4-yl]-methylamino]butanenitrile
CID 80829044
4-N-methyl-4-N-(3-methylbutyl)-5-propan-2-ylpyrimidine-4,6-diamine
CID 80796579
3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile
CID 80829909
4-N-[2-(dimethylamino)ethyl]-5-propan-2-yl-4-N-propylpyrimidine-4,6-diamine
CID 80816434
4-N-butan-2-yl-5-ethyl-4-N-methylpyrimidine-4,6-diamine
CID 80776680
2-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-ethylamino]ethanol
CID 80791912
3-[(3-amino-5-bromo-2-pyridinyl)-methylamino]butanenitrile
CID 63225630

Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]butanenitrile?
The IUPAC name of 3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]butanenitrile (CID 80828643) is 3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]butanenitrile.
What is the SMILES notation for 3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]butanenitrile?
The canonical SMILES for 3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]butanenitrile is CC(C)c1c(N)ncnc1N(C)C(C)CC#N.
What is the InChIKey of 3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]butanenitrile?
The InChIKey is LYQTWBYGERECRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5/c1-8(2)10-11(14)15-7-16-12(10)17(4)9(3)5-6-13/h7-9H,5H2,1-4H3,(H2,14,15,16).
What are the key properties of 3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]butanenitrile?
3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]butanenitrile has a molecular weight of 233.32 g/mol, XLogP of 1.92, 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]butanenitrile is sourced from PubChem (CID 80828643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).