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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Related Compounds

4-[[(4-ethoxypyrimidin-2-yl)amino]methyl]benzoic acid
CID 115974005
2-[(4-ethoxypyrimidin-2-yl)amino]acetic acid
CID 112635975
ethyl 4-[[2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112906518
4-(ethylamino)-3-fluorobenzoic acid
CID 62711804
4-[(4-methoxypyrimidin-2-yl)amino]benzoic acid
CID 43378936
3-methoxy-4-[[4-(methylamino)pyrimidin-2-yl]amino]benzoic acid
CID 58539060
5-[[(4-ethoxypyrimidin-2-yl)amino]methyl]pyridine-2-carboxylic acid
CID 115974214
4-[[2-(2-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193845
N-tert-butyl-2-[(4-ethoxypyrimidin-2-yl)amino]acetamide
CID 112638339
4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-fluorobenzoic acid
CID 136958898
3-fluoro-4-(4-methylanilino)benzoic acid
CID 82294597
4-ethoxy-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine
CID 112636496

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).