(2-amino-3-fluorophenyl)-pyrimidin-5-ylmethanone

C11H8FN3O — CID 116597591

IUPAC(2-amino-3-fluorophenyl)-pyrimidin-5-ylmethanone
SMILESNc1c(F)cccc1C(=O)c1cncnc1
InChIInChI=1S/C11H8FN3O/c12-9-3-1-2-8(10(9)13)11(16)7-4-14-6-15-5-7/h1-6H,13H2
InChIKeyWHXLGSLGXCPDON-UHFFFAOYSA-N
MW217.20 g/mol
LogP1.43
Rot. Bonds2

About (2-amino-3-fluorophenyl)-pyrimidin-5-ylmethanone

(2-amino-3-fluorophenyl)-pyrimidin-5-ylmethanone (PubChem CID 116597591) has the molecular formula C11H8FN3O and a molecular weight of 217.20 g/mol. Its IUPAC name is (2-amino-3-fluorophenyl)-pyrimidin-5-ylmethanone.

Molecular Properties

Compound Name(2-amino-3-fluorophenyl)-pyrimidin-5-ylmethanone
PubChem CID116597591
Molecular FormulaC11H8FN3O
Molecular Weight217.20 g/mol
Exact Mass217.07
IUPAC Name(2-amino-3-fluorophenyl)-pyrimidin-5-ylmethanone
SMILESNc1c(F)cccc1C(=O)c1cncnc1
InChIInChI=1S/C11H8FN3O/c12-9-3-1-2-8(10(9)13)11(16)7-4-14-6-15-5-7/h1-6H,13H2
InChIKeyWHXLGSLGXCPDON-UHFFFAOYSA-N
XLogP1.43
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.20
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-amino-3-fluorophenyl)-pyrimidin-5-ylmethanone?
The IUPAC name of (2-amino-3-fluorophenyl)-pyrimidin-5-ylmethanone (CID 116597591) is (2-amino-3-fluorophenyl)-pyrimidin-5-ylmethanone.
What is the SMILES notation for (2-amino-3-fluorophenyl)-pyrimidin-5-ylmethanone?
The canonical SMILES for (2-amino-3-fluorophenyl)-pyrimidin-5-ylmethanone is Nc1c(F)cccc1C(=O)c1cncnc1.
What is the InChIKey of (2-amino-3-fluorophenyl)-pyrimidin-5-ylmethanone?
The InChIKey is WHXLGSLGXCPDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3O/c12-9-3-1-2-8(10(9)13)11(16)7-4-14-6-15-5-7/h1-6H,13H2.
What are the key properties of (2-amino-3-fluorophenyl)-pyrimidin-5-ylmethanone?
(2-amino-3-fluorophenyl)-pyrimidin-5-ylmethanone has a molecular weight of 217.20 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-fluorophenyl)-pyrimidin-5-ylmethanone is sourced from PubChem (CID 116597591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).