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

C14H15N3O3 — CID 66331884

IUPAC4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
SMILESCCOc1cc(Nc2ccc(C(=O)O)cc2)nc(C)n1
InChIInChI=1S/C14H15N3O3/c1-3-20-13-8-12(15-9(2)16-13)17-11-6-4-10(5-7-11)14(18)19/h4-8H,3H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyKSYXEHLDNPSYBM-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.63
Rot. Bonds5

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

4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid (PubChem CID 66331884) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
PubChem CID66331884
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
SMILESCCOc1cc(Nc2ccc(C(=O)O)cc2)nc(C)n1
InChIInChI=1S/C14H15N3O3/c1-3-20-13-8-12(15-9(2)16-13)17-11-6-4-10(5-7-11)14(18)19/h4-8H,3H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyKSYXEHLDNPSYBM-UHFFFAOYSA-N
XLogP2.63
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-3-phenylurea
CID 42474616
2-chloro-5-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
CID 66333309
4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193288
1-(4-chlorophenyl)-3-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]urea
CID 42474625
N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-2-ethylbutanamide
CID 42474406
4-[[6-(3,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193283
4-[(2,6-dimethylpyrimidin-4-yl)amino]benzoic acid;hydrochloride
CID 16876771
1-[4-[[6-(4-ethoxyanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112878488
N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 42474443
N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-2-fluorobenzamide
CID 42474427
4-[[6-(4-cyanoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193354
4-[[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193209

Frequently Asked Questions

What is the IUPAC name of 4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid (CID 66331884) is 4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid is CCOc1cc(Nc2ccc(C(=O)O)cc2)nc(C)n1.
What is the InChIKey of 4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid?
The InChIKey is KSYXEHLDNPSYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-3-20-13-8-12(15-9(2)16-13)17-11-6-4-10(5-7-11)14(18)19/h4-8H,3H2,1-2H3,(H,18,19)(H,15,16,17).
What are the key properties of 4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid?
4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid has a molecular weight of 273.29 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 66331884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).