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

C19H15N5O6 — CID 3095573

IUPAC2-[[2-(2-carboxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(Nc2ccccc2C(=O)O)nc(Nc2ccccc2C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C19H15N5O6/c1-10-15(24(29)30)16(21-13-8-4-2-6-11(13)17(25)26)23-19(20-10)22-14-9-5-3-7-12(14)18(27)28/h2-9H,1H3,(H,25,26)(H,27,28)(H2,20,21,22,23)
InChIKeyUGFNJNZOELWYGK-UHFFFAOYSA-N
MW409.36 g/mol
LogP3.58
Rot. Bonds7

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

2-[[2-(2-carboxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzoic acid (PubChem CID 3095573) has the molecular formula C19H15N5O6 and a molecular weight of 409.36 g/mol. Its IUPAC name is 2-[[2-(2-carboxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(2-carboxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzoic acid
PubChem CID3095573
Molecular FormulaC19H15N5O6
Molecular Weight409.36 g/mol
Exact Mass409.10
IUPAC Name2-[[2-(2-carboxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(Nc2ccccc2C(=O)O)nc(Nc2ccccc2C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C19H15N5O6/c1-10-15(24(29)30)16(21-13-8-4-2-6-11(13)17(25)26)23-19(20-10)22-14-9-5-3-7-12(14)18(27)28/h2-9H,1H3,(H,25,26)(H,27,28)(H2,20,21,22,23)
InChIKeyUGFNJNZOELWYGK-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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Related Compounds

Anthranilic acid, N-(2-anilino-4-pyrimidinyl)-
CID 55970
4-{[[4-(2,4-Diamino-6-ethylpyrimidin-5-yl)-2-nitrophenyl](methyl)amino]methyl}benzoic acid
CID 457754
2-({2-[(4-Nitrophenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647262
4-{[2-(4-Nitrophenyl)quinazolin-4-yl]amino}benzoic acid
CID 1187249
4-(4-Cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid
CID 22142411
2-[(4,6-Dimethylpyrimidin-2-yl)amino]benzoic acid
CID 671328
Bisanilinopyrimidine, 3d
CID 1398004
Bisanilinopyrimidine, 4b
CID 70702133
3-{[2-(4-Nitrophenyl)quinazolin-4-yl]amino}benzoic acid
CID 1187250
2-[(4,6-Dimethyl-2-pyrimidinyl)amino]-5-methylbenzoic acid
CID 1188133
4-({[4-(2,4-Diamino-6-ethylpyrimidin-5-yl)-2-nitrophenyl]amino}methyl)benzoic acid
CID 5479796
4-[(4-Anilino-5-nitropyrimidin-2-yl)amino]benzoic acid
CID 44448397

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-carboxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[2-(2-carboxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzoic acid (CID 3095573) is 2-[[2-(2-carboxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(2-carboxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(2-carboxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzoic acid is Cc1nc(Nc2ccccc2C(=O)O)nc(Nc2ccccc2C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 2-[[2-(2-carboxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzoic acid?
The InChIKey is UGFNJNZOELWYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O6/c1-10-15(24(29)30)16(21-13-8-4-2-6-11(13)17(25)26)23-19(20-10)22-14-9-5-3-7-12(14)18(27)28/h2-9H,1H3,(H,25,26)(H,27,28)(H2,20,21,22,23).
What are the key properties of 2-[[2-(2-carboxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzoic acid?
2-[[2-(2-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 2-[[2-(2-carboxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 3095573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).