3-[(5-fluoropyrimidin-2-yl)-methylamino]butanenitrile

C9H11FN4 — CID 115750231

IUPAC3-[(5-fluoropyrimidin-2-yl)-methylamino]butanenitrile
SMILESCC(CC#N)N(C)c1ncc(F)cn1
InChIInChI=1S/C9H11FN4/c1-7(3-4-11)14(2)9-12-5-8(10)6-13-9/h5-7H,3H2,1-2H3
InChIKeyKJELMCVPMRAMLF-UHFFFAOYSA-N
MW194.21 g/mol
LogP1.35
Rot. Bonds3

About 3-[(5-fluoropyrimidin-2-yl)-methylamino]butanenitrile

3-[(5-fluoropyrimidin-2-yl)-methylamino]butanenitrile (PubChem CID 115750231) has the molecular formula C9H11FN4 and a molecular weight of 194.21 g/mol. Its IUPAC name is 3-[(5-fluoropyrimidin-2-yl)-methylamino]butanenitrile.

Molecular Properties

Compound Name3-[(5-fluoropyrimidin-2-yl)-methylamino]butanenitrile
PubChem CID115750231
Molecular FormulaC9H11FN4
Molecular Weight194.21 g/mol
Exact Mass194.10
IUPAC Name3-[(5-fluoropyrimidin-2-yl)-methylamino]butanenitrile
SMILESCC(CC#N)N(C)c1ncc(F)cn1
InChIInChI=1S/C9H11FN4/c1-7(3-4-11)14(2)9-12-5-8(10)6-13-9/h5-7H,3H2,1-2H3
InChIKeyKJELMCVPMRAMLF-UHFFFAOYSA-N
XLogP1.35
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoropyrimidin-2-yl)-methylamino]butanenitrile?
The IUPAC name of 3-[(5-fluoropyrimidin-2-yl)-methylamino]butanenitrile (CID 115750231) is 3-[(5-fluoropyrimidin-2-yl)-methylamino]butanenitrile.
What is the SMILES notation for 3-[(5-fluoropyrimidin-2-yl)-methylamino]butanenitrile?
The canonical SMILES for 3-[(5-fluoropyrimidin-2-yl)-methylamino]butanenitrile is CC(CC#N)N(C)c1ncc(F)cn1.
What is the InChIKey of 3-[(5-fluoropyrimidin-2-yl)-methylamino]butanenitrile?
The InChIKey is KJELMCVPMRAMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN4/c1-7(3-4-11)14(2)9-12-5-8(10)6-13-9/h5-7H,3H2,1-2H3.
What are the key properties of 3-[(5-fluoropyrimidin-2-yl)-methylamino]butanenitrile?
3-[(5-fluoropyrimidin-2-yl)-methylamino]butanenitrile has a molecular weight of 194.21 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoropyrimidin-2-yl)-methylamino]butanenitrile is sourced from PubChem (CID 115750231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).