4-[5-chloro-2-(methylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile

C12H8ClFN4O — CID 80883706

IUPAC4-[5-chloro-2-(methylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile
SMILESCNc1ncc(Cl)c(Oc2ccc(C#N)c(F)c2)n1
InChIInChI=1S/C12H8ClFN4O/c1-16-12-17-6-9(13)11(18-12)19-8-3-2-7(5-15)10(14)4-8/h2-4,6H,1H3,(H,16,17,18)
InChIKeyYNBMQFMFWDANQL-UHFFFAOYSA-N
MW278.67 g/mol
LogP2.97
Rot. Bonds3

About 4-[5-chloro-2-(methylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile

4-[5-chloro-2-(methylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile (PubChem CID 80883706) has the molecular formula C12H8ClFN4O and a molecular weight of 278.67 g/mol. Its IUPAC name is 4-[5-chloro-2-(methylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-chloro-2-(methylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile
PubChem CID80883706
Molecular FormulaC12H8ClFN4O
Molecular Weight278.67 g/mol
Exact Mass278.04
IUPAC Name4-[5-chloro-2-(methylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile
SMILESCNc1ncc(Cl)c(Oc2ccc(C#N)c(F)c2)n1
InChIInChI=1S/C12H8ClFN4O/c1-16-12-17-6-9(13)11(18-12)19-8-3-2-7(5-15)10(14)4-8/h2-4,6H,1H3,(H,16,17,18)
InChIKeyYNBMQFMFWDANQL-UHFFFAOYSA-N
XLogP2.97
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.67
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[5-chloro-2-(methylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-bromo-2-(methylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile
CID 80883103
4-[(6-amino-3,5-dichloro-2-pyridinyl)oxy]-2-fluorobenzonitrile
CID 102761068
4-(3-chloro-4-fluorophenoxy)-5-fluoro-N-methylpyrimidin-2-amine
CID 80876211
5-chloro-N-methyl-4-(4-methylsulfanylphenoxy)pyrimidin-2-amine
CID 80880698
4-[5-bromo-2-(propylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile
CID 80881820
5-chloro-4-(2,3-dihydro-1H-inden-5-yloxy)-N-methylpyrimidin-2-amine
CID 80881424
5-chloro-4-(2-fluoro-5-methylphenoxy)-N-methylpyrimidin-2-amine
CID 80877850
5-chloro-N-methyl-4-(3-methyl-4-nitrophenoxy)pyrimidin-2-amine
CID 80871950
4-[(3-amino-6-chloro-2-pyridinyl)oxy]-2-fluorobenzonitrile
CID 113317073
4-[(2-chloro-5-methyl-4-pyridinyl)oxy]-2-fluorobenzonitrile
CID 83269918
4-(3,5-dichlorophenoxy)-5-fluoro-N-methylpyrimidin-2-amine
CID 80874147
4-(4-butan-2-ylphenoxy)-5-chloro-N-methylpyrimidin-2-amine
CID 107669596

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-(methylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile?
The IUPAC name of 4-[5-chloro-2-(methylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile (CID 80883706) is 4-[5-chloro-2-(methylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-chloro-2-(methylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-chloro-2-(methylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile is CNc1ncc(Cl)c(Oc2ccc(C#N)c(F)c2)n1.
What is the InChIKey of 4-[5-chloro-2-(methylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile?
The InChIKey is YNBMQFMFWDANQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN4O/c1-16-12-17-6-9(13)11(18-12)19-8-3-2-7(5-15)10(14)4-8/h2-4,6H,1H3,(H,16,17,18).
What are the key properties of 4-[5-chloro-2-(methylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile?
4-[5-chloro-2-(methylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile has a molecular weight of 278.67 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-(methylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile is sourced from PubChem (CID 80883706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).