6-[2-(methylamino)pyrimidin-4-yl]oxy-2H-1,3-benzoxazole-3-carboxylic acid

C13H12N4O4 — CID 68706792

IUPAC6-[2-(methylamino)pyrimidin-4-yl]oxy-2H-1,3-benzoxazole-3-carboxylic acid
SMILESCNc1nccc(Oc2ccc3c(c2)OCN3C(=O)O)n1
InChIInChI=1S/C13H12N4O4/c1-14-12-15-5-4-11(16-12)21-8-2-3-9-10(6-8)20-7-17(9)13(18)19/h2-6H,7H2,1H3,(H,18,19)(H,14,15,16)
InChIKeyXQIHUVWZHYYKOW-UHFFFAOYSA-N
MW288.26 g/mol
LogP2.14
Rot. Bonds3

About 6-[2-(methylamino)pyrimidin-4-yl]oxy-2H-1,3-benzoxazole-3-carboxylic acid

6-[2-(methylamino)pyrimidin-4-yl]oxy-2H-1,3-benzoxazole-3-carboxylic acid (PubChem CID 68706792) has the molecular formula C13H12N4O4 and a molecular weight of 288.26 g/mol. Its IUPAC name is 6-[2-(methylamino)pyrimidin-4-yl]oxy-2H-1,3-benzoxazole-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-(methylamino)pyrimidin-4-yl]oxy-2H-1,3-benzoxazole-3-carboxylic acid
PubChem CID68706792
Molecular FormulaC13H12N4O4
Molecular Weight288.26 g/mol
Exact Mass288.09
IUPAC Name6-[2-(methylamino)pyrimidin-4-yl]oxy-2H-1,3-benzoxazole-3-carboxylic acid
SMILESCNc1nccc(Oc2ccc3c(c2)OCN3C(=O)O)n1
InChIInChI=1S/C13H12N4O4/c1-14-12-15-5-4-11(16-12)21-8-2-3-9-10(6-8)20-7-17(9)13(18)19/h2-6H,7H2,1H3,(H,18,19)(H,14,15,16)
InChIKeyXQIHUVWZHYYKOW-UHFFFAOYSA-N
XLogP2.14
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(methylamino)pyrimidin-4-yl]oxy-2H-1,3-benzoxazole-3-carboxylic acid?
The IUPAC name of 6-[2-(methylamino)pyrimidin-4-yl]oxy-2H-1,3-benzoxazole-3-carboxylic acid (CID 68706792) is 6-[2-(methylamino)pyrimidin-4-yl]oxy-2H-1,3-benzoxazole-3-carboxylic acid.
What is the SMILES notation for 6-[2-(methylamino)pyrimidin-4-yl]oxy-2H-1,3-benzoxazole-3-carboxylic acid?
The canonical SMILES for 6-[2-(methylamino)pyrimidin-4-yl]oxy-2H-1,3-benzoxazole-3-carboxylic acid is CNc1nccc(Oc2ccc3c(c2)OCN3C(=O)O)n1.
What is the InChIKey of 6-[2-(methylamino)pyrimidin-4-yl]oxy-2H-1,3-benzoxazole-3-carboxylic acid?
The InChIKey is XQIHUVWZHYYKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4/c1-14-12-15-5-4-11(16-12)21-8-2-3-9-10(6-8)20-7-17(9)13(18)19/h2-6H,7H2,1H3,(H,18,19)(H,14,15,16).
What are the key properties of 6-[2-(methylamino)pyrimidin-4-yl]oxy-2H-1,3-benzoxazole-3-carboxylic acid?
6-[2-(methylamino)pyrimidin-4-yl]oxy-2H-1,3-benzoxazole-3-carboxylic acid has a molecular weight of 288.26 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(methylamino)pyrimidin-4-yl]oxy-2H-1,3-benzoxazole-3-carboxylic acid is sourced from PubChem (CID 68706792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).