4-[[2-(4-carboxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzoic acid

C19H15N5O6 — CID 3116472

IUPAC4-[[2-(4-carboxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(Nc2ccc(C(=O)O)cc2)nc(Nc2ccc(C(=O)O)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C19H15N5O6/c1-10-15(24(29)30)16(21-13-6-2-11(3-7-13)17(25)26)23-19(20-10)22-14-8-4-12(5-9-14)18(27)28/h2-9H,1H3,(H,25,26)(H,27,28)(H2,20,21,22,23)
InChIKeyCYEKOHMMJSLLAX-UHFFFAOYSA-N
MW409.36 g/mol
LogP3.58
Rot. Bonds7

About 4-[[2-(4-carboxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzoic acid

4-[[2-(4-carboxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzoic acid (PubChem CID 3116472) has the molecular formula C19H15N5O6 and a molecular weight of 409.36 g/mol. Its IUPAC name is 4-[[2-(4-carboxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(4-carboxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzoic acid
PubChem CID3116472
Molecular FormulaC19H15N5O6
Molecular Weight409.36 g/mol
Exact Mass409.10
IUPAC Name4-[[2-(4-carboxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(Nc2ccc(C(=O)O)cc2)nc(Nc2ccc(C(=O)O)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C19H15N5O6/c1-10-15(24(29)30)16(21-13-6-2-11(3-7-13)17(25)26)23-19(20-10)22-14-8-4-12(5-9-14)18(27)28/h2-9H,1H3,(H,25,26)(H,27,28)(H2,20,21,22,23)
InChIKeyCYEKOHMMJSLLAX-UHFFFAOYSA-N
XLogP3.58
TPSA167.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 4-[[2-(4-carboxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[2-(4-carboxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzoic acid (CID 3116472) is 4-[[2-(4-carboxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(4-carboxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(4-carboxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzoic acid is Cc1nc(Nc2ccc(C(=O)O)cc2)nc(Nc2ccc(C(=O)O)cc2)c1[N+](=O)[O-].
What is the InChIKey of 4-[[2-(4-carboxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzoic acid?
The InChIKey is CYEKOHMMJSLLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O6/c1-10-15(24(29)30)16(21-13-6-2-11(3-7-13)17(25)26)23-19(20-10)22-14-8-4-12(5-9-14)18(27)28/h2-9H,1H3,(H,25,26)(H,27,28)(H2,20,21,22,23).
What are the key properties of 4-[[2-(4-carboxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzoic acid?
4-[[2-(4-carboxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzoic acid has a molecular weight of 409.36 g/mol, XLogP of 3.58, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-carboxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 3116472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).