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

C14H14FN3O2 — CID 107793441

IUPAC4-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-2-fluorobenzoic acid
SMILESCCc1cc(Nc2ccc(C(=O)O)c(F)c2)nc(C)n1
InChIInChI=1S/C14H14FN3O2/c1-3-9-7-13(17-8(2)16-9)18-10-4-5-11(14(19)20)12(15)6-10/h4-7H,3H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyUWVPYJOYVVZMEC-UHFFFAOYSA-N
MW275.28 g/mol
LogP2.93
Rot. Bonds4

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

4-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-2-fluorobenzoic acid (PubChem CID 107793441) has the molecular formula C14H14FN3O2 and a molecular weight of 275.28 g/mol. Its IUPAC name is 4-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-2-fluorobenzoic acid
PubChem CID107793441
Molecular FormulaC14H14FN3O2
Molecular Weight275.28 g/mol
Exact Mass275.11
IUPAC Name4-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-2-fluorobenzoic acid
SMILESCCc1cc(Nc2ccc(C(=O)O)c(F)c2)nc(C)n1
InChIInChI=1S/C14H14FN3O2/c1-3-9-7-13(17-8(2)16-9)18-10-4-5-11(14(19)20)12(15)6-10/h4-7H,3H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyUWVPYJOYVVZMEC-UHFFFAOYSA-N
XLogP2.93
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-fluorobenzoic acid
CID 114002149
4-[(6-ethoxypyrazin-2-yl)amino]-2-fluorobenzoic acid
CID 107793320
4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193288
4-(tert-butylamino)-2-fluorobenzoic acid
CID 66789371
2-fluoro-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoic acid
CID 113319755
4-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]-2-fluorobenzoic acid
CID 107793279
2-fluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoic acid
CID 146583768
2-fluoro-4-(pyrido[2,3-b]pyrazin-6-ylamino)benzoic acid
CID 107793274
2-chloro-5-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
CID 66333309
6-N-(4-ethylphenyl)-4-N-(4-fluorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112877576
6-N-ethyl-4-N-(4-fluoro-3-methylphenyl)-2-methylpyrimidine-4,6-diamine
CID 80825643
4-[(4-ethyl-3-oxopyrazin-2-yl)amino]-2-fluorobenzoic acid
CID 107793302

Frequently Asked Questions

What is the IUPAC name of 4-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-2-fluorobenzoic acid?
The IUPAC name of 4-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-2-fluorobenzoic acid (CID 107793441) is 4-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-2-fluorobenzoic acid is CCc1cc(Nc2ccc(C(=O)O)c(F)c2)nc(C)n1.
What is the InChIKey of 4-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-2-fluorobenzoic acid?
The InChIKey is UWVPYJOYVVZMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2/c1-3-9-7-13(17-8(2)16-9)18-10-4-5-11(14(19)20)12(15)6-10/h4-7H,3H2,1-2H3,(H,19,20)(H,16,17,18).
What are the key properties of 4-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-2-fluorobenzoic acid?
4-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-2-fluorobenzoic acid has a molecular weight of 275.28 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-2-fluorobenzoic acid is sourced from PubChem (CID 107793441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).