3-fluoro-2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]benzonitrile

C16H16FN5O — CID 166605286

IUPAC3-fluoro-2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]benzonitrile
SMILESCOc1cc(N2CCN(c3c(F)cccc3C#N)CC2)ncn1
InChIInChI=1S/C16H16FN5O/c1-23-15-9-14(19-11-20-15)21-5-7-22(8-6-21)16-12(10-18)3-2-4-13(16)17/h2-4,9,11H,5-8H2,1H3
InChIKeyGQHVOPAROYQASX-UHFFFAOYSA-N
MW313.34 g/mol
LogP1.82
Rot. Bonds3

About 3-fluoro-2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]benzonitrile

3-fluoro-2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]benzonitrile (PubChem CID 166605286) has the molecular formula C16H16FN5O and a molecular weight of 313.34 g/mol. Its IUPAC name is 3-fluoro-2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]benzonitrile
PubChem CID166605286
Molecular FormulaC16H16FN5O
Molecular Weight313.34 g/mol
Exact Mass313.13
IUPAC Name3-fluoro-2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]benzonitrile
SMILESCOc1cc(N2CCN(c3c(F)cccc3C#N)CC2)ncn1
InChIInChI=1S/C16H16FN5O/c1-23-15-9-14(19-11-20-15)21-5-7-22(8-6-21)16-12(10-18)3-2-4-13(16)17/h2-4,9,11H,5-8H2,1H3
InChIKeyGQHVOPAROYQASX-UHFFFAOYSA-N
XLogP1.82
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]benzonitrile (CID 166605286) is 3-fluoro-2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]benzonitrile is COc1cc(N2CCN(c3c(F)cccc3C#N)CC2)ncn1.
What is the InChIKey of 3-fluoro-2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]benzonitrile?
The InChIKey is GQHVOPAROYQASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O/c1-23-15-9-14(19-11-20-15)21-5-7-22(8-6-21)16-12(10-18)3-2-4-13(16)17/h2-4,9,11H,5-8H2,1H3.
What are the key properties of 3-fluoro-2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]benzonitrile?
3-fluoro-2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]benzonitrile has a molecular weight of 313.34 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 166605286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).