3-[[4-(4-fluorophenoxy)pyrimidin-2-yl]-methylamino]propanenitrile

C14H13FN4O — CID 133370504

IUPAC3-[[4-(4-fluorophenoxy)pyrimidin-2-yl]-methylamino]propanenitrile
SMILESCN(CCC#N)c1nccc(Oc2ccc(F)cc2)n1
InChIInChI=1S/C14H13FN4O/c1-19(10-2-8-16)14-17-9-7-13(18-14)20-12-5-3-11(15)4-6-12/h3-7,9H,2,10H2,1H3
InChIKeyHFBHQEKMXQUXCQ-UHFFFAOYSA-N
MW272.28 g/mol
LogP2.76
Rot. Bonds5

About 3-[[4-(4-fluorophenoxy)pyrimidin-2-yl]-methylamino]propanenitrile

3-[[4-(4-fluorophenoxy)pyrimidin-2-yl]-methylamino]propanenitrile (PubChem CID 133370504) has the molecular formula C14H13FN4O and a molecular weight of 272.28 g/mol. Its IUPAC name is 3-[[4-(4-fluorophenoxy)pyrimidin-2-yl]-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[4-(4-fluorophenoxy)pyrimidin-2-yl]-methylamino]propanenitrile
PubChem CID133370504
Molecular FormulaC14H13FN4O
Molecular Weight272.28 g/mol
Exact Mass272.11
IUPAC Name3-[[4-(4-fluorophenoxy)pyrimidin-2-yl]-methylamino]propanenitrile
SMILESCN(CCC#N)c1nccc(Oc2ccc(F)cc2)n1
InChIInChI=1S/C14H13FN4O/c1-19(10-2-8-16)14-17-9-7-13(18-14)20-12-5-3-11(15)4-6-12/h3-7,9H,2,10H2,1H3
InChIKeyHFBHQEKMXQUXCQ-UHFFFAOYSA-N
XLogP2.76
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-bromofuran-2-yl)methyl]-4-(4-fluorophenoxy)-N-methylpyrimidin-2-amine
CID 56575420
3-[[5-(4-fluorophenyl)pyrimidin-2-yl]-methylamino]propanenitrile
CID 116977982
4-(4-fluorophenoxy)-N-[1-(4-methoxyphenyl)ethyl]-N-methylpyrimidin-2-amine
CID 56575410
3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]propanenitrile
CID 115354838
4-(4-fluorophenoxy)-N-methylpyrimidin-2-amine
CID 80869601
4-(4-iodophenoxy)-N,N-dimethylpyrimidin-2-amine
CID 64829666
4-(4-fluorophenoxy)-2-methylsulfonylpyrimidine
CID 141073183
2-[(6-chloro-3-pyridinyl)oxy]-4-(4-fluorophenoxy)pyrimidine
CID 133384150
(3S)-3-[[4-(4-fluorophenoxy)pyrimidin-2-yl]-methylamino]-1-methylpyrrolidin-2-one
CID 95632441
2-(4-fluorophenoxy)pyridine-4-carbonitrile
CID 24695486
N-ethyl-4-(4-fluorophenoxy)-N-(1-pyridin-3-ylethyl)pyrimidin-2-amine
CID 133316163
N-methyl-4-phenoxy-N-[2-[4-[(Z)-1,3-thiazolidin-4-ylidenemethyl]phenoxy]ethyl]pyrimidin-2-amine
CID 141072713

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-fluorophenoxy)pyrimidin-2-yl]-methylamino]propanenitrile?
The IUPAC name of 3-[[4-(4-fluorophenoxy)pyrimidin-2-yl]-methylamino]propanenitrile (CID 133370504) is 3-[[4-(4-fluorophenoxy)pyrimidin-2-yl]-methylamino]propanenitrile.
What is the SMILES notation for 3-[[4-(4-fluorophenoxy)pyrimidin-2-yl]-methylamino]propanenitrile?
The canonical SMILES for 3-[[4-(4-fluorophenoxy)pyrimidin-2-yl]-methylamino]propanenitrile is CN(CCC#N)c1nccc(Oc2ccc(F)cc2)n1.
What is the InChIKey of 3-[[4-(4-fluorophenoxy)pyrimidin-2-yl]-methylamino]propanenitrile?
The InChIKey is HFBHQEKMXQUXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O/c1-19(10-2-8-16)14-17-9-7-13(18-14)20-12-5-3-11(15)4-6-12/h3-7,9H,2,10H2,1H3.
What are the key properties of 3-[[4-(4-fluorophenoxy)pyrimidin-2-yl]-methylamino]propanenitrile?
3-[[4-(4-fluorophenoxy)pyrimidin-2-yl]-methylamino]propanenitrile has a molecular weight of 272.28 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-fluorophenoxy)pyrimidin-2-yl]-methylamino]propanenitrile is sourced from PubChem (CID 133370504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).