2-amino-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid

C20H17N5O4 — CID 157313764

IUPAC2-amino-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid
SMILESCCOc1cc(-c2ccc(C(=O)O)c(N)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C20H17N5O4/c1-2-29-15-8-11(10-3-5-12(20(27)28)14(21)7-10)4-6-13(15)17-24-18-16(19(26)25-17)22-9-23-18/h3-9H,2,21H2,1H3,(H,27,28)(H2,22,23,24,25,26)
InChIKeyCXCMDJJHWKMTEZ-UHFFFAOYSA-N
MW391.39 g/mol
LogP2.66
Rot. Bonds5

About 2-amino-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid

2-amino-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid (PubChem CID 157313764) has the molecular formula C20H17N5O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is 2-amino-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid.

Molecular Properties

Compound Name2-amino-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid
PubChem CID157313764
Molecular FormulaC20H17N5O4
Molecular Weight391.39 g/mol
Exact Mass391.13
IUPAC Name2-amino-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid
SMILESCCOc1cc(-c2ccc(C(=O)O)c(N)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C20H17N5O4/c1-2-29-15-8-11(10-3-5-12(20(27)28)14(21)7-10)4-6-13(15)17-24-18-16(19(26)25-17)22-9-23-18/h3-9H,2,21H2,1H3,(H,27,28)(H2,22,23,24,25,26)
InChIKeyCXCMDJJHWKMTEZ-UHFFFAOYSA-N
XLogP2.66
TPSA146.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid?
The IUPAC name of 2-amino-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid (CID 157313764) is 2-amino-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid.
What is the SMILES notation for 2-amino-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid?
The canonical SMILES for 2-amino-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid is CCOc1cc(-c2ccc(C(=O)O)c(N)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.
What is the InChIKey of 2-amino-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid?
The InChIKey is CXCMDJJHWKMTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4/c1-2-29-15-8-11(10-3-5-12(20(27)28)14(21)7-10)4-6-13(15)17-24-18-16(19(26)25-17)22-9-23-18/h3-9H,2,21H2,1H3,(H,27,28)(H2,22,23,24,25,26).
What are the key properties of 2-amino-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid?
2-amino-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid has a molecular weight of 391.39 g/mol, XLogP of 2.66, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid is sourced from PubChem (CID 157313764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).