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

C15H17N3O3 — CID 66326762

IUPAC4-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-2-methylbenzoic acid
SMILESCCOc1ncnc(Nc2ccc(C(=O)O)c(C)c2)c1C
InChIInChI=1S/C15H17N3O3/c1-4-21-14-10(3)13(16-8-17-14)18-11-5-6-12(15(19)20)9(2)7-11/h5-8H,4H2,1-3H3,(H,19,20)(H,16,17,18)
InChIKeyJJHUSFRHBJNLSZ-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.93
Rot. Bonds5

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

4-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-2-methylbenzoic acid (PubChem CID 66326762) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 4-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-2-methylbenzoic acid
PubChem CID66326762
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name4-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-2-methylbenzoic acid
SMILESCCOc1ncnc(Nc2ccc(C(=O)O)c(C)c2)c1C
InChIInChI=1S/C15H17N3O3/c1-4-21-14-10(3)13(16-8-17-14)18-11-5-6-12(15(19)20)9(2)7-11/h5-8H,4H2,1-3H3,(H,19,20)(H,16,17,18)
InChIKeyJJHUSFRHBJNLSZ-UHFFFAOYSA-N
XLogP2.93
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-2-fluorobenzoic acid
CID 107793322
2-fluoro-4-[(6-methoxy-5-methylpyrimidin-4-yl)amino]benzoic acid
CID 107793250
N-[4-(chloromethyl)phenyl]-6-ethoxy-5-methylpyrimidin-4-amine
CID 66327619
2-methyl-4-[(3-methylpyrazin-2-yl)amino]benzoic acid
CID 83065152
2-methyl-4-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
CID 63617886
4-N-(3,4-dimethylphenyl)-6-ethoxypyrimidine-4,5-diamine
CID 22546283
ethyl 4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]benzoate
CID 19146384
2-methyl-4-[(3-methyl-5-nitro-2-pyridinyl)amino]benzoic acid
CID 62476845
4-[[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 19149280
4-[(2-methoxycarbonyl-4-pyridinyl)amino]-2-methylbenzoic acid
CID 66284982
4-(4-bromo-3,5-dimethylanilino)-2-methylbenzoic acid
CID 107575463
2-methyl-4-[4-(trifluoromethyl)anilino]benzoic acid
CID 63499677

Frequently Asked Questions

What is the IUPAC name of 4-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-2-methylbenzoic acid?
The IUPAC name of 4-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-2-methylbenzoic acid (CID 66326762) is 4-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-2-methylbenzoic acid?
The canonical SMILES for 4-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-2-methylbenzoic acid is CCOc1ncnc(Nc2ccc(C(=O)O)c(C)c2)c1C.
What is the InChIKey of 4-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-2-methylbenzoic acid?
The InChIKey is JJHUSFRHBJNLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-4-21-14-10(3)13(16-8-17-14)18-11-5-6-12(15(19)20)9(2)7-11/h5-8H,4H2,1-3H3,(H,19,20)(H,16,17,18).
What are the key properties of 4-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-2-methylbenzoic acid?
4-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-2-methylbenzoic acid has a molecular weight of 287.32 g/mol, XLogP of 2.93, 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-methylbenzoic acid is sourced from PubChem (CID 66326762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).