2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzoic acid

C19H17N3O4 — CID 73334956

IUPAC2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzoic acid
SMILESCOc1ccc(Nc2cc(-c3ccccc3OC)ncn2)cc1C(=O)O
InChIInChI=1S/C19H17N3O4/c1-25-16-6-4-3-5-13(16)15-10-18(21-11-20-15)22-12-7-8-17(26-2)14(9-12)19(23)24/h3-11H,1-2H3,(H,23,24)(H,20,21,22)
InChIKeyAONWAAATMIVVNJ-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.60
Rot. Bonds6

About 2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzoic acid

2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 73334956) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is 2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzoic acid
PubChem CID73334956
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzoic acid
SMILESCOc1ccc(Nc2cc(-c3ccccc3OC)ncn2)cc1C(=O)O
InChIInChI=1S/C19H17N3O4/c1-25-16-6-4-3-5-13(16)15-10-18(21-11-20-15)22-12-7-8-17(26-2)14(9-12)19(23)24/h3-11H,1-2H3,(H,23,24)(H,20,21,22)
InChIKeyAONWAAATMIVVNJ-UHFFFAOYSA-N
XLogP3.60
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzoic acid (CID 73334956) is 2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzoic acid is COc1ccc(Nc2cc(-c3ccccc3OC)ncn2)cc1C(=O)O.
What is the InChIKey of 2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is AONWAAATMIVVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-25-16-6-4-3-5-13(16)15-10-18(21-11-20-15)22-12-7-8-17(26-2)14(9-12)19(23)24/h3-11H,1-2H3,(H,23,24)(H,20,21,22).
What are the key properties of 2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzoic acid?
2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 351.36 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 73334956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).