2-[2-amino-6-(methylamino)pyrimidin-4-yl]oxy-6-fluorobenzonitrile

C12H10FN5O — CID 80874760

IUPAC2-[2-amino-6-(methylamino)pyrimidin-4-yl]oxy-6-fluorobenzonitrile
SMILESCNc1cc(Oc2cccc(F)c2C#N)nc(N)n1
InChIInChI=1S/C12H10FN5O/c1-16-10-5-11(18-12(15)17-10)19-9-4-2-3-8(13)7(9)6-14/h2-5H,1H3,(H3,15,16,17,18)
InChIKeyOCSCWCVVIVFUBN-UHFFFAOYSA-N
MW259.24 g/mol
LogP1.90
Rot. Bonds3

About 2-[2-amino-6-(methylamino)pyrimidin-4-yl]oxy-6-fluorobenzonitrile

2-[2-amino-6-(methylamino)pyrimidin-4-yl]oxy-6-fluorobenzonitrile (PubChem CID 80874760) has the molecular formula C12H10FN5O and a molecular weight of 259.24 g/mol. Its IUPAC name is 2-[2-amino-6-(methylamino)pyrimidin-4-yl]oxy-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[2-amino-6-(methylamino)pyrimidin-4-yl]oxy-6-fluorobenzonitrile
PubChem CID80874760
Molecular FormulaC12H10FN5O
Molecular Weight259.24 g/mol
Exact Mass259.09
IUPAC Name2-[2-amino-6-(methylamino)pyrimidin-4-yl]oxy-6-fluorobenzonitrile
SMILESCNc1cc(Oc2cccc(F)c2C#N)nc(N)n1
InChIInChI=1S/C12H10FN5O/c1-16-10-5-11(18-12(15)17-10)19-9-4-2-3-8(13)7(9)6-14/h2-5H,1H3,(H3,15,16,17,18)
InChIKeyOCSCWCVVIVFUBN-UHFFFAOYSA-N
XLogP1.90
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.24
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-6-[[6-(methylamino)-2-pyridinyl]oxy]benzonitrile
CID 80873989
2-(6-amino-2-propan-2-ylpyrimidin-4-yl)oxy-6-fluorobenzonitrile
CID 80966111
2-fluoro-6-[(6-fluoro-2-pyridinyl)oxy]benzonitrile
CID 61229937
2-fluoro-6-(6-hydrazinylpyrazin-2-yl)oxybenzonitrile
CID 80921001
4-N-methyl-6-[2-[(E)-prop-1-enyl]phenoxy]pyrimidine-2,4-diamine
CID 80860093
2-[(5-chloro-2-pyridinyl)oxy]-6-fluorobenzonitrile
CID 66234121
6-(4-chloro-3-fluorophenoxy)-4-N-methylpyrimidine-2,4-diamine
CID 82717617
6-(2,4-dibromophenoxy)-4-N-methylpyrimidine-2,4-diamine
CID 80878001
2-(4-aminophenoxy)-6-fluorobenzonitrile
CID 43609010
2-fluoro-6-(5-fluoro-2-hydrazinylpyrimidin-4-yl)oxybenzonitrile
CID 80920318
2-(6-amino-5-ethylpyrimidin-4-yl)oxy-6-fluorobenzonitrile
CID 80875483
2-(4-chloro-2,6-dimethylphenoxy)-6-fluorobenzonitrile
CID 79513408

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-6-(methylamino)pyrimidin-4-yl]oxy-6-fluorobenzonitrile?
The IUPAC name of 2-[2-amino-6-(methylamino)pyrimidin-4-yl]oxy-6-fluorobenzonitrile (CID 80874760) is 2-[2-amino-6-(methylamino)pyrimidin-4-yl]oxy-6-fluorobenzonitrile.
What is the SMILES notation for 2-[2-amino-6-(methylamino)pyrimidin-4-yl]oxy-6-fluorobenzonitrile?
The canonical SMILES for 2-[2-amino-6-(methylamino)pyrimidin-4-yl]oxy-6-fluorobenzonitrile is CNc1cc(Oc2cccc(F)c2C#N)nc(N)n1.
What is the InChIKey of 2-[2-amino-6-(methylamino)pyrimidin-4-yl]oxy-6-fluorobenzonitrile?
The InChIKey is OCSCWCVVIVFUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN5O/c1-16-10-5-11(18-12(15)17-10)19-9-4-2-3-8(13)7(9)6-14/h2-5H,1H3,(H3,15,16,17,18).
What are the key properties of 2-[2-amino-6-(methylamino)pyrimidin-4-yl]oxy-6-fluorobenzonitrile?
2-[2-amino-6-(methylamino)pyrimidin-4-yl]oxy-6-fluorobenzonitrile has a molecular weight of 259.24 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-6-(methylamino)pyrimidin-4-yl]oxy-6-fluorobenzonitrile is sourced from PubChem (CID 80874760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).