3-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile

C12H18FN5 — CID 80812628

IUPAC3-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile
SMILESCNc1ncc(F)c(N(CCC#N)CC(C)C)n1
InChIInChI=1S/C12H18FN5/c1-9(2)8-18(6-4-5-14)11-10(13)7-16-12(15-3)17-11/h7,9H,4,6,8H2,1-3H3,(H,15,16,17)
InChIKeyQIYGPUUFZQYMNA-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.03
Rot. Bonds6

About 3-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile

3-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile (PubChem CID 80812628) has the molecular formula C12H18FN5 and a molecular weight of 251.31 g/mol. Its IUPAC name is 3-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile
PubChem CID80812628
Molecular FormulaC12H18FN5
Molecular Weight251.31 g/mol
Exact Mass251.15
IUPAC Name3-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile
SMILESCNc1ncc(F)c(N(CCC#N)CC(C)C)n1
InChIInChI=1S/C12H18FN5/c1-9(2)8-18(6-4-5-14)11-10(13)7-16-12(15-3)17-11/h7,9H,4,6,8H2,1-3H3,(H,15,16,17)
InChIKeyQIYGPUUFZQYMNA-UHFFFAOYSA-N
XLogP2.03
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-N,4-N-diethyl-5-fluoro-2-N-methylpyrimidine-2,4-diamine
CID 80767009
4-N,4-N-dibutyl-5-fluoro-2-N-methylpyrimidine-2,4-diamine
CID 80753683
1-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]-methylamino]propan-2-ol
CID 80827352
5-fluoro-2-N-methyl-4-N-propan-2-yl-4-N-propylpyrimidine-2,4-diamine
CID 80775301
3-[[2,5-dimethyl-6-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile
CID 80812373
3-[[6-(methylamino)pyrazin-2-yl]-(2-methylpropyl)amino]propanenitrile
CID 80812725
3-[[6-(methylamino)imidazo[1,2-a]pyrazin-8-yl]-(2-methylpropyl)amino]propanenitrile
CID 80812098
4-N-[1-(dimethylamino)propan-2-yl]-4-N-ethyl-5-fluoro-2-N-methylpyrimidine-2,4-diamine
CID 103192486
3-[(5-bromopyrimidin-4-yl)-(2-methylpropyl)amino]propanenitrile
CID 66340300
3-[[5-methyl-6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile
CID 80983753
5-chloro-4-N-ethyl-2-N-methyl-4-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 80774761
3-[2-methylpropyl(phthalazin-1-yl)amino]propanenitrile
CID 54941310

Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile?
The IUPAC name of 3-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile (CID 80812628) is 3-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile.
What is the SMILES notation for 3-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile?
The canonical SMILES for 3-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile is CNc1ncc(F)c(N(CCC#N)CC(C)C)n1.
What is the InChIKey of 3-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile?
The InChIKey is QIYGPUUFZQYMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN5/c1-9(2)8-18(6-4-5-14)11-10(13)7-16-12(15-3)17-11/h7,9H,4,6,8H2,1-3H3,(H,15,16,17).
What are the key properties of 3-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile?
3-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile has a molecular weight of 251.31 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile is sourced from PubChem (CID 80812628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).