4-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-2-fluorobenzoic acid

C14H14FN3O3 — CID 107793322

IUPAC4-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-2-fluorobenzoic acid
SMILESCCOc1ncnc(Nc2ccc(C(=O)O)c(F)c2)c1C
InChIInChI=1S/C14H14FN3O3/c1-3-21-13-8(2)12(16-7-17-13)18-9-4-5-10(14(19)20)11(15)6-9/h4-7H,3H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyHXXKIICNDMFUIM-UHFFFAOYSA-N
MW291.28 g/mol
LogP2.76
Rot. Bonds5

About 4-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-2-fluorobenzoic acid

4-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-2-fluorobenzoic acid (PubChem CID 107793322) has the molecular formula C14H14FN3O3 and a molecular weight of 291.28 g/mol. Its IUPAC name is 4-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-2-fluorobenzoic acid
PubChem CID107793322
Molecular FormulaC14H14FN3O3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Name4-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-2-fluorobenzoic acid
SMILESCCOc1ncnc(Nc2ccc(C(=O)O)c(F)c2)c1C
InChIInChI=1S/C14H14FN3O3/c1-3-21-13-8(2)12(16-7-17-13)18-9-4-5-10(14(19)20)11(15)6-9/h4-7H,3H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyHXXKIICNDMFUIM-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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Frequently Asked Questions

What is the IUPAC name of 4-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-2-fluorobenzoic acid?
The IUPAC name of 4-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-2-fluorobenzoic acid (CID 107793322) is 4-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-2-fluorobenzoic acid is CCOc1ncnc(Nc2ccc(C(=O)O)c(F)c2)c1C.
What is the InChIKey of 4-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-2-fluorobenzoic acid?
The InChIKey is HXXKIICNDMFUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O3/c1-3-21-13-8(2)12(16-7-17-13)18-9-4-5-10(14(19)20)11(15)6-9/h4-7H,3H2,1-2H3,(H,19,20)(H,16,17,18).
What are the key properties of 4-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-2-fluorobenzoic acid?
4-[(6-ethoxy-5-methylpyrimidin-4-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-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-2-fluorobenzoic acid is sourced from PubChem (CID 107793322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).