4-[[4-(2-iodoanilino)pyrimidin-2-yl]amino]benzoic acid

C17H13IN4O2 — CID 70702142

IUPAC4-[[4-(2-iodoanilino)pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nccc(Nc3ccccc3I)n2)cc1
InChIInChI=1S/C17H13IN4O2/c18-13-3-1-2-4-14(13)21-15-9-10-19-17(22-15)20-12-7-5-11(6-8-12)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22)
InChIKeyKTJZWLQXUOEWLN-UHFFFAOYSA-N
MW432.22 g/mol
LogP4.27
Rot. Bonds5

About 4-[[4-(2-iodoanilino)pyrimidin-2-yl]amino]benzoic acid

4-[[4-(2-iodoanilino)pyrimidin-2-yl]amino]benzoic acid (PubChem CID 70702142) has the molecular formula C17H13IN4O2 and a molecular weight of 432.22 g/mol. Its IUPAC name is 4-[[4-(2-iodoanilino)pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2-iodoanilino)pyrimidin-2-yl]amino]benzoic acid
PubChem CID70702142
Molecular FormulaC17H13IN4O2
Molecular Weight432.22 g/mol
Exact Mass432.01
IUPAC Name4-[[4-(2-iodoanilino)pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nccc(Nc3ccccc3I)n2)cc1
InChIInChI=1S/C17H13IN4O2/c18-13-3-1-2-4-14(13)21-15-9-10-19-17(22-15)20-12-7-5-11(6-8-12)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22)
InChIKeyKTJZWLQXUOEWLN-UHFFFAOYSA-N
XLogP4.27
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.22
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 23646627
CID 23646627
CID 56587959
CID 56587959
CID 56587966
CID 56587966
CID 618348
CID 618348
CID 55970
CID 55970
CID 779302
CID 779302
CID 10321590
CID 10321590
CID 44427133
CID 44427133
CID 70702127
CID 70702127
CID 70702132
CID 70702132
CID 59199165
CID 59199165
CID 777798
CID 777798

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-iodoanilino)pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-(2-iodoanilino)pyrimidin-2-yl]amino]benzoic acid (CID 70702142) is 4-[[4-(2-iodoanilino)pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(2-iodoanilino)pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(2-iodoanilino)pyrimidin-2-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2nccc(Nc3ccccc3I)n2)cc1.
What is the InChIKey of 4-[[4-(2-iodoanilino)pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is KTJZWLQXUOEWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13IN4O2/c18-13-3-1-2-4-14(13)21-15-9-10-19-17(22-15)20-12-7-5-11(6-8-12)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22).
What are the key properties of 4-[[4-(2-iodoanilino)pyrimidin-2-yl]amino]benzoic acid?
4-[[4-(2-iodoanilino)pyrimidin-2-yl]amino]benzoic acid has a molecular weight of 432.22 g/mol, XLogP of 4.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-iodoanilino)pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 70702142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).