3-[[5-(4-fluorophenyl)pyrimidin-2-yl]-methylamino]propanenitrile

C14H13FN4 — CID 116977982

IUPAC3-[[5-(4-fluorophenyl)pyrimidin-2-yl]-methylamino]propanenitrile
SMILESCN(CCC#N)c1ncc(-c2ccc(F)cc2)cn1
InChIInChI=1S/C14H13FN4/c1-19(8-2-7-16)14-17-9-12(10-18-14)11-3-5-13(15)6-4-11/h3-6,9-10H,2,8H2,1H3
InChIKeyIDCWVVZYDGMPTN-UHFFFAOYSA-N
MW256.28 g/mol
LogP2.63
Rot. Bonds4

About 3-[[5-(4-fluorophenyl)pyrimidin-2-yl]-methylamino]propanenitrile

3-[[5-(4-fluorophenyl)pyrimidin-2-yl]-methylamino]propanenitrile (PubChem CID 116977982) has the molecular formula C14H13FN4 and a molecular weight of 256.28 g/mol. Its IUPAC name is 3-[[5-(4-fluorophenyl)pyrimidin-2-yl]-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[5-(4-fluorophenyl)pyrimidin-2-yl]-methylamino]propanenitrile
PubChem CID116977982
Molecular FormulaC14H13FN4
Molecular Weight256.28 g/mol
Exact Mass256.11
IUPAC Name3-[[5-(4-fluorophenyl)pyrimidin-2-yl]-methylamino]propanenitrile
SMILESCN(CCC#N)c1ncc(-c2ccc(F)cc2)cn1
InChIInChI=1S/C14H13FN4/c1-19(8-2-7-16)14-17-9-12(10-18-14)11-3-5-13(15)6-4-11/h3-6,9-10H,2,8H2,1H3
InChIKeyIDCWVVZYDGMPTN-UHFFFAOYSA-N
XLogP2.63
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[5-(2,5-dimethylphenyl)pyrimidin-2-yl]-methylamino]propanenitrile
CID 116977981
3-[[4-(4-fluorophenoxy)pyrimidin-2-yl]-methylamino]propanenitrile
CID 133370504
3-[methyl-[5-(2-methylpropyl)pyrimidin-2-yl]amino]propanenitrile
CID 116977973
2-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]acetonitrile
CID 116975593
3-[(5-cyclobutylpyrimidin-2-yl)-methylamino]propanenitrile
CID 116978010
5-(4-fluorophenyl)pyrimidine-2-carbonitrile
CID 608076
4-(4-fluoro-N-methylanilino)butanenitrile
CID 60965381
3-[(6-fluoro-2-methylquinolin-4-yl)-methylamino]propanenitrile
CID 133381669
3-[[5-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propan-1-ol
CID 116977713
3-(N-(5-fluoropyrimidin-2-yl)anilino)propanenitrile
CID 104606070
N'-[5-(4-bromophenyl)pyrimidin-2-yl]-N'-methylpropane-1,3-diamine
CID 116977443
[5-(4-ethylphenyl)pyrimidin-2-yl]-methylcyanamide
CID 116977813

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-fluorophenyl)pyrimidin-2-yl]-methylamino]propanenitrile?
The IUPAC name of 3-[[5-(4-fluorophenyl)pyrimidin-2-yl]-methylamino]propanenitrile (CID 116977982) is 3-[[5-(4-fluorophenyl)pyrimidin-2-yl]-methylamino]propanenitrile.
What is the SMILES notation for 3-[[5-(4-fluorophenyl)pyrimidin-2-yl]-methylamino]propanenitrile?
The canonical SMILES for 3-[[5-(4-fluorophenyl)pyrimidin-2-yl]-methylamino]propanenitrile is CN(CCC#N)c1ncc(-c2ccc(F)cc2)cn1.
What is the InChIKey of 3-[[5-(4-fluorophenyl)pyrimidin-2-yl]-methylamino]propanenitrile?
The InChIKey is IDCWVVZYDGMPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4/c1-19(8-2-7-16)14-17-9-12(10-18-14)11-3-5-13(15)6-4-11/h3-6,9-10H,2,8H2,1H3.
What are the key properties of 3-[[5-(4-fluorophenyl)pyrimidin-2-yl]-methylamino]propanenitrile?
3-[[5-(4-fluorophenyl)pyrimidin-2-yl]-methylamino]propanenitrile has a molecular weight of 256.28 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-fluorophenyl)pyrimidin-2-yl]-methylamino]propanenitrile is sourced from PubChem (CID 116977982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).