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

C12H8ClFN4 — CID 118142084

IUPAC4-[2-chloro-6-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCNc1cc(-c2ccc(C#N)c(F)c2)nc(Cl)n1
InChIInChI=1S/C12H8ClFN4/c1-16-11-5-10(17-12(13)18-11)7-2-3-8(6-15)9(14)4-7/h2-5H,1H3,(H,16,17,18)
InChIKeyIMBISSHCXDYNFK-UHFFFAOYSA-N
MW262.68 g/mol
LogP2.85
Rot. Bonds2

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

4-[2-chloro-6-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 118142084) has the molecular formula C12H8ClFN4 and a molecular weight of 262.68 g/mol. Its IUPAC name is 4-[2-chloro-6-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-chloro-6-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile
PubChem CID118142084
Molecular FormulaC12H8ClFN4
Molecular Weight262.68 g/mol
Exact Mass262.04
IUPAC Name4-[2-chloro-6-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCNc1cc(-c2ccc(C#N)c(F)c2)nc(Cl)n1
InChIInChI=1S/C12H8ClFN4/c1-16-11-5-10(17-12(13)18-11)7-2-3-8(6-15)9(14)4-7/h2-5H,1H3,(H,16,17,18)
InChIKeyIMBISSHCXDYNFK-UHFFFAOYSA-N
XLogP2.85
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.68
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-6-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-chloro-6-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile (CID 118142084) is 4-[2-chloro-6-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-chloro-6-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-chloro-6-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile is CNc1cc(-c2ccc(C#N)c(F)c2)nc(Cl)n1.
What is the InChIKey of 4-[2-chloro-6-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is IMBISSHCXDYNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN4/c1-16-11-5-10(17-12(13)18-11)7-2-3-8(6-15)9(14)4-7/h2-5H,1H3,(H,16,17,18).
What are the key properties of 4-[2-chloro-6-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile?
4-[2-chloro-6-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 262.68 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-6-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118142084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).