4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-fluorobenzoic acid

C13H12FN3O3 — CID 136958898

IUPAC4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-fluorobenzoic acid
SMILESCCc1nc(Nc2ccc(C(=O)O)cc2F)cc(=O)[nH]1
InChIInChI=1S/C13H12FN3O3/c1-2-10-16-11(6-12(18)17-10)15-9-4-3-7(13(19)20)5-8(9)14/h3-6H,2H2,1H3,(H,19,20)(H2,15,16,17,18)
InChIKeyCRWFRMMPKKQGHR-UHFFFAOYSA-N
MW277.25 g/mol
LogP1.91
Rot. Bonds4

About 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-fluorobenzoic acid

4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-fluorobenzoic acid (PubChem CID 136958898) has the molecular formula C13H12FN3O3 and a molecular weight of 277.25 g/mol. Its IUPAC name is 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-fluorobenzoic acid
PubChem CID136958898
Molecular FormulaC13H12FN3O3
Molecular Weight277.25 g/mol
Exact Mass277.09
IUPAC Name4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-fluorobenzoic acid
SMILESCCc1nc(Nc2ccc(C(=O)O)cc2F)cc(=O)[nH]1
InChIInChI=1S/C13H12FN3O3/c1-2-10-16-11(6-12(18)17-10)15-9-4-3-7(13(19)20)5-8(9)14/h3-6H,2H2,1H3,(H,19,20)(H2,15,16,17,18)
InChIKeyCRWFRMMPKKQGHR-UHFFFAOYSA-N
XLogP1.91
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylbenzoic acid
CID 136958715
4-[2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid
CID 136958484
2-chloro-5-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]benzoic acid
CID 136958542
4-[2-(aminomethyl)anilino]-2-ethyl-1H-pyrimidin-6-one
CID 137008361
4-(ethylamino)-3-fluorobenzoic acid
CID 62711804
3-fluoro-4-(4-methylanilino)benzoic acid
CID 82294597
2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpropanamide
CID 136974611
4-(2-ethyl-6-methylanilino)-3-fluorobenzoic acid
CID 82306613
4-[(4-ethoxypyrimidin-2-yl)amino]-3-fluorobenzoic acid
CID 115974105
4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-3-fluorobenzoic acid
CID 63187864
4-(2,2-dimethylbutylamino)-2-ethyl-1H-pyrimidin-6-one
CID 136768848
2-ethyl-4-[(2-methyl-2-phenylpropyl)amino]-1H-pyrimidin-6-one
CID 136974308

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-fluorobenzoic acid?
The IUPAC name of 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-fluorobenzoic acid (CID 136958898) is 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-fluorobenzoic acid is CCc1nc(Nc2ccc(C(=O)O)cc2F)cc(=O)[nH]1.
What is the InChIKey of 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-fluorobenzoic acid?
The InChIKey is CRWFRMMPKKQGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3/c1-2-10-16-11(6-12(18)17-10)15-9-4-3-7(13(19)20)5-8(9)14/h3-6H,2H2,1H3,(H,19,20)(H2,15,16,17,18).
What are the key properties of 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-fluorobenzoic acid?
4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-fluorobenzoic acid has a molecular weight of 277.25 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-fluorobenzoic acid is sourced from PubChem (CID 136958898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).