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

C17H13N5O4 — CID 23647262

IUPAC2-[[2-(4-nitroanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccnc(Nc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C17H13N5O4/c23-16(24)13-3-1-2-4-14(13)20-15-9-10-18-17(21-15)19-11-5-7-12(8-6-11)22(25)26/h1-10H,(H,23,24)(H2,18,19,20,21)
InChIKeyMHWHPWMWKYXCRJ-UHFFFAOYSA-N
MW351.32 g/mol
LogP3.57
Rot. Bonds6

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

2-[[2-(4-nitroanilino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 23647262) has the molecular formula C17H13N5O4 and a molecular weight of 351.32 g/mol. Its IUPAC name is 2-[[2-(4-nitroanilino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(4-nitroanilino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID23647262
Molecular FormulaC17H13N5O4
Molecular Weight351.32 g/mol
Exact Mass351.10
IUPAC Name2-[[2-(4-nitroanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccnc(Nc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C17H13N5O4/c23-16(24)13-3-1-2-4-14(13)20-15-9-10-18-17(21-15)19-11-5-7-12(8-6-11)22(25)26/h1-10H,(H,23,24)(H2,18,19,20,21)
InChIKeyMHWHPWMWKYXCRJ-UHFFFAOYSA-N
XLogP3.57
TPSA130.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-nitroanilino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[2-(4-nitroanilino)pyrimidin-4-yl]amino]benzoic acid (CID 23647262) is 2-[[2-(4-nitroanilino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(4-nitroanilino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(4-nitroanilino)pyrimidin-4-yl]amino]benzoic acid is O=C(O)c1ccccc1Nc1ccnc(Nc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 2-[[2-(4-nitroanilino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is MHWHPWMWKYXCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O4/c23-16(24)13-3-1-2-4-14(13)20-15-9-10-18-17(21-15)19-11-5-7-12(8-6-11)22(25)26/h1-10H,(H,23,24)(H2,18,19,20,21).
What are the key properties of 2-[[2-(4-nitroanilino)pyrimidin-4-yl]amino]benzoic acid?
2-[[2-(4-nitroanilino)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 351.32 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-nitroanilino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 23647262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).