2-(3-chloro-4-fluorophenyl)-6-(methylamino)pyrimidine-4-carbonitrile

C12H8ClFN4 — CID 116862794

IUPAC2-(3-chloro-4-fluorophenyl)-6-(methylamino)pyrimidine-4-carbonitrile
SMILESCNc1cc(C#N)nc(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C12H8ClFN4/c1-16-11-5-8(6-15)17-12(18-11)7-2-3-10(14)9(13)4-7/h2-5H,1H3,(H,16,17,18)
InChIKeyCGMSNAHEGAEKKY-UHFFFAOYSA-N
MW262.68 g/mol
LogP2.85
Rot. Bonds2

About 2-(3-chloro-4-fluorophenyl)-6-(methylamino)pyrimidine-4-carbonitrile

2-(3-chloro-4-fluorophenyl)-6-(methylamino)pyrimidine-4-carbonitrile (PubChem CID 116862794) has the molecular formula C12H8ClFN4 and a molecular weight of 262.68 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-6-(methylamino)pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-6-(methylamino)pyrimidine-4-carbonitrile
PubChem CID116862794
Molecular FormulaC12H8ClFN4
Molecular Weight262.68 g/mol
Exact Mass262.04
IUPAC Name2-(3-chloro-4-fluorophenyl)-6-(methylamino)pyrimidine-4-carbonitrile
SMILESCNc1cc(C#N)nc(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C12H8ClFN4/c1-16-11-5-8(6-15)17-12(18-11)7-2-3-10(14)9(13)4-7/h2-5H,1H3,(H,16,17,18)
InChIKeyCGMSNAHEGAEKKY-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 2-(3-chloro-4-fluorophenyl)-6-(methylamino)pyrimidine-4-carbonitrile?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-6-(methylamino)pyrimidine-4-carbonitrile (CID 116862794) is 2-(3-chloro-4-fluorophenyl)-6-(methylamino)pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-6-(methylamino)pyrimidine-4-carbonitrile?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-6-(methylamino)pyrimidine-4-carbonitrile is CNc1cc(C#N)nc(-c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-6-(methylamino)pyrimidine-4-carbonitrile?
The InChIKey is CGMSNAHEGAEKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN4/c1-16-11-5-8(6-15)17-12(18-11)7-2-3-10(14)9(13)4-7/h2-5H,1H3,(H,16,17,18).
What are the key properties of 2-(3-chloro-4-fluorophenyl)-6-(methylamino)pyrimidine-4-carbonitrile?
2-(3-chloro-4-fluorophenyl)-6-(methylamino)pyrimidine-4-carbonitrile 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 2-(3-chloro-4-fluorophenyl)-6-(methylamino)pyrimidine-4-carbonitrile is sourced from PubChem (CID 116862794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).