4-[(4-ethoxypyrimidin-2-yl)amino]-3-fluorobenzoic acid

C13H12FN3O3 — CID 115974105

IUPAC4-[(4-ethoxypyrimidin-2-yl)amino]-3-fluorobenzoic acid
SMILESCCOc1ccnc(Nc2ccc(C(=O)O)cc2F)n1
InChIInChI=1S/C13H12FN3O3/c1-2-20-11-5-6-15-13(17-11)16-10-4-3-8(12(18)19)7-9(10)14/h3-7H,2H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyKAKJCKGGWNAPEG-UHFFFAOYSA-N
MW277.26 g/mol
LogP2.46
Rot. Bonds5

About 4-[(4-ethoxypyrimidin-2-yl)amino]-3-fluorobenzoic acid

4-[(4-ethoxypyrimidin-2-yl)amino]-3-fluorobenzoic acid (PubChem CID 115974105) has the molecular formula C13H12FN3O3 and a molecular weight of 277.26 g/mol. Its IUPAC name is 4-[(4-ethoxypyrimidin-2-yl)amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(4-ethoxypyrimidin-2-yl)amino]-3-fluorobenzoic acid
PubChem CID115974105
Molecular FormulaC13H12FN3O3
Molecular Weight277.26 g/mol
Exact Mass277.09
IUPAC Name4-[(4-ethoxypyrimidin-2-yl)amino]-3-fluorobenzoic acid
SMILESCCOc1ccnc(Nc2ccc(C(=O)O)cc2F)n1
InChIInChI=1S/C13H12FN3O3/c1-2-20-11-5-6-15-13(17-11)16-10-4-3-8(12(18)19)7-9(10)14/h3-7H,2H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyKAKJCKGGWNAPEG-UHFFFAOYSA-N
XLogP2.46
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxypyrimidin-2-yl)amino]-3-fluorobenzoic acid?
The IUPAC name of 4-[(4-ethoxypyrimidin-2-yl)amino]-3-fluorobenzoic acid (CID 115974105) is 4-[(4-ethoxypyrimidin-2-yl)amino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(4-ethoxypyrimidin-2-yl)amino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(4-ethoxypyrimidin-2-yl)amino]-3-fluorobenzoic acid is CCOc1ccnc(Nc2ccc(C(=O)O)cc2F)n1.
What is the InChIKey of 4-[(4-ethoxypyrimidin-2-yl)amino]-3-fluorobenzoic acid?
The InChIKey is KAKJCKGGWNAPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3/c1-2-20-11-5-6-15-13(17-11)16-10-4-3-8(12(18)19)7-9(10)14/h3-7H,2H2,1H3,(H,18,19)(H,15,16,17).
What are the key properties of 4-[(4-ethoxypyrimidin-2-yl)amino]-3-fluorobenzoic acid?
4-[(4-ethoxypyrimidin-2-yl)amino]-3-fluorobenzoic acid has a molecular weight of 277.26 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxypyrimidin-2-yl)amino]-3-fluorobenzoic acid is sourced from PubChem (CID 115974105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).