2-[(6-amino-5-methoxypyrimidin-4-yl)amino]-5-fluorobenzonitrile

C12H10FN5O — CID 82684581

IUPAC2-[(6-amino-5-methoxypyrimidin-4-yl)amino]-5-fluorobenzonitrile
SMILESCOc1c(N)ncnc1Nc1ccc(F)cc1C#N
InChIInChI=1S/C12H10FN5O/c1-19-10-11(15)16-6-17-12(10)18-9-3-2-8(13)4-7(9)5-14/h2-4,6H,1H3,(H3,15,16,17,18)
InChIKeyWFORCUIPGIJPHZ-UHFFFAOYSA-N
MW259.24 g/mol
LogP1.82
Rot. Bonds3

About 2-[(6-amino-5-methoxypyrimidin-4-yl)amino]-5-fluorobenzonitrile

2-[(6-amino-5-methoxypyrimidin-4-yl)amino]-5-fluorobenzonitrile (PubChem CID 82684581) has the molecular formula C12H10FN5O and a molecular weight of 259.24 g/mol. Its IUPAC name is 2-[(6-amino-5-methoxypyrimidin-4-yl)amino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(6-amino-5-methoxypyrimidin-4-yl)amino]-5-fluorobenzonitrile
PubChem CID82684581
Molecular FormulaC12H10FN5O
Molecular Weight259.24 g/mol
Exact Mass259.09
IUPAC Name2-[(6-amino-5-methoxypyrimidin-4-yl)amino]-5-fluorobenzonitrile
SMILESCOc1c(N)ncnc1Nc1ccc(F)cc1C#N
InChIInChI=1S/C12H10FN5O/c1-19-10-11(15)16-6-17-12(10)18-9-3-2-8(13)4-7(9)5-14/h2-4,6H,1H3,(H3,15,16,17,18)
InChIKeyWFORCUIPGIJPHZ-UHFFFAOYSA-N
XLogP1.82
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 ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-5-methoxypyrimidin-4-yl)amino]-5-fluorobenzonitrile?
The IUPAC name of 2-[(6-amino-5-methoxypyrimidin-4-yl)amino]-5-fluorobenzonitrile (CID 82684581) is 2-[(6-amino-5-methoxypyrimidin-4-yl)amino]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[(6-amino-5-methoxypyrimidin-4-yl)amino]-5-fluorobenzonitrile?
The canonical SMILES for 2-[(6-amino-5-methoxypyrimidin-4-yl)amino]-5-fluorobenzonitrile is COc1c(N)ncnc1Nc1ccc(F)cc1C#N.
What is the InChIKey of 2-[(6-amino-5-methoxypyrimidin-4-yl)amino]-5-fluorobenzonitrile?
The InChIKey is WFORCUIPGIJPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN5O/c1-19-10-11(15)16-6-17-12(10)18-9-3-2-8(13)4-7(9)5-14/h2-4,6H,1H3,(H3,15,16,17,18).
What are the key properties of 2-[(6-amino-5-methoxypyrimidin-4-yl)amino]-5-fluorobenzonitrile?
2-[(6-amino-5-methoxypyrimidin-4-yl)amino]-5-fluorobenzonitrile has a molecular weight of 259.24 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-5-methoxypyrimidin-4-yl)amino]-5-fluorobenzonitrile is sourced from PubChem (CID 82684581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).