4-amino-2-(5-chloro-2-fluorophenyl)pyrimidine-5-carbonitrile

C11H6ClFN4 — CID 116865141

IUPAC4-amino-2-(5-chloro-2-fluorophenyl)pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(-c2cc(Cl)ccc2F)nc1N
InChIInChI=1S/C11H6ClFN4/c12-7-1-2-9(13)8(3-7)11-16-5-6(4-14)10(15)17-11/h1-3,5H,(H2,15,16,17)
InChIKeyBSVGKALFCHLDHU-UHFFFAOYSA-N
MW248.65 g/mol
LogP2.39
Rot. Bonds1

About 4-amino-2-(5-chloro-2-fluorophenyl)pyrimidine-5-carbonitrile

4-amino-2-(5-chloro-2-fluorophenyl)pyrimidine-5-carbonitrile (PubChem CID 116865141) has the molecular formula C11H6ClFN4 and a molecular weight of 248.65 g/mol. Its IUPAC name is 4-amino-2-(5-chloro-2-fluorophenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-(5-chloro-2-fluorophenyl)pyrimidine-5-carbonitrile
PubChem CID116865141
Molecular FormulaC11H6ClFN4
Molecular Weight248.65 g/mol
Exact Mass248.03
IUPAC Name4-amino-2-(5-chloro-2-fluorophenyl)pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(-c2cc(Cl)ccc2F)nc1N
InChIInChI=1S/C11H6ClFN4/c12-7-1-2-9(13)8(3-7)11-16-5-6(4-14)10(15)17-11/h1-3,5H,(H2,15,16,17)
InChIKeyBSVGKALFCHLDHU-UHFFFAOYSA-N
XLogP2.39
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.65
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(5-chloro-2-fluorophenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-(5-chloro-2-fluorophenyl)pyrimidine-5-carbonitrile (CID 116865141) is 4-amino-2-(5-chloro-2-fluorophenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-(5-chloro-2-fluorophenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-(5-chloro-2-fluorophenyl)pyrimidine-5-carbonitrile is N#Cc1cnc(-c2cc(Cl)ccc2F)nc1N.
What is the InChIKey of 4-amino-2-(5-chloro-2-fluorophenyl)pyrimidine-5-carbonitrile?
The InChIKey is BSVGKALFCHLDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClFN4/c12-7-1-2-9(13)8(3-7)11-16-5-6(4-14)10(15)17-11/h1-3,5H,(H2,15,16,17).
What are the key properties of 4-amino-2-(5-chloro-2-fluorophenyl)pyrimidine-5-carbonitrile?
4-amino-2-(5-chloro-2-fluorophenyl)pyrimidine-5-carbonitrile has a molecular weight of 248.65 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(5-chloro-2-fluorophenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 116865141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).