4-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]-2-fluorobenzoic acid

C14H14FN3O3 — CID 107793279

IUPAC4-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]-2-fluorobenzoic acid
SMILESCCOc1cc(C)nc(Nc2ccc(C(=O)O)c(F)c2)n1
InChIInChI=1S/C14H14FN3O3/c1-3-21-12-6-8(2)16-14(18-12)17-9-4-5-10(13(19)20)11(15)7-9/h4-7H,3H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyBFKKBOUBFBUCLK-UHFFFAOYSA-N
MW291.28 g/mol
LogP2.76
Rot. Bonds5

About 4-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]-2-fluorobenzoic acid

4-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]-2-fluorobenzoic acid (PubChem CID 107793279) has the molecular formula C14H14FN3O3 and a molecular weight of 291.28 g/mol. Its IUPAC name is 4-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]-2-fluorobenzoic acid
PubChem CID107793279
Molecular FormulaC14H14FN3O3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Name4-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]-2-fluorobenzoic acid
SMILESCCOc1cc(C)nc(Nc2ccc(C(=O)O)c(F)c2)n1
InChIInChI=1S/C14H14FN3O3/c1-3-21-12-6-8(2)16-14(18-12)17-9-4-5-10(13(19)20)11(15)7-9/h4-7H,3H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyBFKKBOUBFBUCLK-UHFFFAOYSA-N
XLogP2.76
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-fluorobenzoic acid
CID 114002149
N-(3-chloro-4-fluorophenyl)-4-ethoxy-6-methylpyrimidin-2-amine
CID 112636601
4-[(6-ethoxypyrazin-2-yl)amino]-2-fluorobenzoic acid
CID 107793320
4-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-2-fluorobenzoic acid
CID 107793322
2-chloro-5-[(4-methoxy-6-methylpyrimidin-2-yl)amino]benzoic acid
CID 115972944
1-[4-[4-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]benzoyl]piperazin-1-yl]prop-2-en-1-one
CID 172887233
4-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-2-fluorobenzoic acid
CID 107793441
2-fluoro-4-[(5-nitropyrimidin-2-yl)amino]benzoic acid
CID 107793335
2-[2-(4-fluoro-3-methylanilino)-6-methylpyrimidin-4-yl]oxyacetonitrile
CID 95922444
2-chloro-5-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
CID 66333309
N-(3-fluorophenyl)-4-methyl-6-phenylmethoxypyrimidin-2-amine
CID 95922726
2-fluoro-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid
CID 107793354

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]-2-fluorobenzoic acid?
The IUPAC name of 4-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]-2-fluorobenzoic acid (CID 107793279) is 4-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]-2-fluorobenzoic acid is CCOc1cc(C)nc(Nc2ccc(C(=O)O)c(F)c2)n1.
What is the InChIKey of 4-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]-2-fluorobenzoic acid?
The InChIKey is BFKKBOUBFBUCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O3/c1-3-21-12-6-8(2)16-14(18-12)17-9-4-5-10(13(19)20)11(15)7-9/h4-7H,3H2,1-2H3,(H,19,20)(H,16,17,18).
What are the key properties of 4-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]-2-fluorobenzoic acid?
4-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]-2-fluorobenzoic acid has a molecular weight of 291.28 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]-2-fluorobenzoic acid is sourced from PubChem (CID 107793279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).