4-(5-ethoxypyrimidin-2-yl)-2-fluoroaniline

C12H12FN3O — CID 162439888

IUPAC4-(5-ethoxypyrimidin-2-yl)-2-fluoroaniline
SMILESCCOc1cnc(-c2ccc(N)c(F)c2)nc1
InChIInChI=1S/C12H12FN3O/c1-2-17-9-6-15-12(16-7-9)8-3-4-11(14)10(13)5-8/h3-7H,2,14H2,1H3
InChIKeyCVSZTMVMZJEGLG-UHFFFAOYSA-N
MW233.25 g/mol
LogP2.26
Rot. Bonds3

About 4-(5-ethoxypyrimidin-2-yl)-2-fluoroaniline

4-(5-ethoxypyrimidin-2-yl)-2-fluoroaniline (PubChem CID 162439888) has the molecular formula C12H12FN3O and a molecular weight of 233.25 g/mol. Its IUPAC name is 4-(5-ethoxypyrimidin-2-yl)-2-fluoroaniline.

Molecular Properties

Compound Name4-(5-ethoxypyrimidin-2-yl)-2-fluoroaniline
PubChem CID162439888
Molecular FormulaC12H12FN3O
Molecular Weight233.25 g/mol
Exact Mass233.10
IUPAC Name4-(5-ethoxypyrimidin-2-yl)-2-fluoroaniline
SMILESCCOc1cnc(-c2ccc(N)c(F)c2)nc1
InChIInChI=1S/C12H12FN3O/c1-2-17-9-6-15-12(16-7-9)8-3-4-11(14)10(13)5-8/h3-7H,2,14H2,1H3
InChIKeyCVSZTMVMZJEGLG-UHFFFAOYSA-N
XLogP2.26
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-ethoxypyrimidin-2-yl)-2-fluoroaniline?
The IUPAC name of 4-(5-ethoxypyrimidin-2-yl)-2-fluoroaniline (CID 162439888) is 4-(5-ethoxypyrimidin-2-yl)-2-fluoroaniline.
What is the SMILES notation for 4-(5-ethoxypyrimidin-2-yl)-2-fluoroaniline?
The canonical SMILES for 4-(5-ethoxypyrimidin-2-yl)-2-fluoroaniline is CCOc1cnc(-c2ccc(N)c(F)c2)nc1.
What is the InChIKey of 4-(5-ethoxypyrimidin-2-yl)-2-fluoroaniline?
The InChIKey is CVSZTMVMZJEGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O/c1-2-17-9-6-15-12(16-7-9)8-3-4-11(14)10(13)5-8/h3-7H,2,14H2,1H3.
What are the key properties of 4-(5-ethoxypyrimidin-2-yl)-2-fluoroaniline?
4-(5-ethoxypyrimidin-2-yl)-2-fluoroaniline has a molecular weight of 233.25 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethoxypyrimidin-2-yl)-2-fluoroaniline is sourced from PubChem (CID 162439888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).