4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzoic acid

C20H20N6O4 — CID 5479796

IUPAC4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzoic acid
SMILESCCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C(=O)O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H20N6O4/c1-2-14-17(18(21)25-20(22)24-14)13-7-8-15(16(9-13)26(29)30)23-10-11-3-5-12(6-4-11)19(27)28/h3-9,23H,2,10H2,1H3,(H,27,28)(H4,21,22,24,25)
InChIKeyMZSLFJYHWQGRQW-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.09
Rot. Bonds7

About 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzoic acid

4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzoic acid (PubChem CID 5479796) has the molecular formula C20H20N6O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzoic acid
PubChem CID5479796
Molecular FormulaC20H20N6O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC Name4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzoic acid
SMILESCCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C(=O)O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H20N6O4/c1-2-14-17(18(21)25-20(22)24-14)13-7-8-15(16(9-13)26(29)30)23-10-11-3-5-12(6-4-11)19(27)28/h3-9,23H,2,10H2,1H3,(H,27,28)(H4,21,22,24,25)
InChIKeyMZSLFJYHWQGRQW-UHFFFAOYSA-N
XLogP3.09
TPSA170.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.09
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

4-{[[4-(2,4-Diamino-6-ethylpyrimidin-5-yl)-2-nitrophenyl](methyl)amino]methyl}benzoic acid
CID 457754
4-{[[4-(2,4-Diamino-6-ethylpyrimidin-5-yl)-2-nitrophenyl](methyl)amino]methyl}-N-methylbenzamide
CID 457757
4-({[4-(2,4-Diamino-6-ethyl-pyrimidin-5-yl)-2-nitro-phenyl]-methyl-amino}-methyl)-benzoic acid methyl ester
CID 10812819
4-({[4-(2,4-Diamino-6-ethylpyrimidin-5-yl)-2-nitrophenyl]amino}methyl)benzamide
CID 5479797
4-({[4-(2,4-Diamino-6-ethylpyrimidin-5-yl)-2-nitrophenyl]amino}methyl)-N-methylbenzamide
CID 5479798
4-({[4-(2,4-Diamino-6-ethylpyrimidin-5-yl)-2-nitrophenyl]amino}methyl)-N,N-dimethylbenzamide
CID 5479799
6-Ethyl-5-(3-nitro-4-{[4-(piperidin-1-ylcarbonyl)benzyl]amino}phenyl)pyrimidine-2,4-diamine
CID 5479800
N-[4-({[4-(2,4-Diamino-6-ethylpyrimidin-5-yl)-2-nitrophenyl]amino}methyl)benzoyl]glutamic acid
CID 11979618
4-[(4-Anilino-5-nitropyrimidin-2-yl)amino]benzoic acid
CID 44448397
4-[[[4-(4-Amino-3-nitrophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 118724769
4-[[2-Amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]benzoic acid
CID 166627632
2-({2-(2-Carboxyanilino)-5-nitro-6-methyl-4-pyrimidinyl}amino)benzoic acid
CID 3095573

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzoic acid?
The IUPAC name of 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzoic acid (CID 5479796) is 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzoic acid is CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C(=O)O)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzoic acid?
The InChIKey is MZSLFJYHWQGRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O4/c1-2-14-17(18(21)25-20(22)24-14)13-7-8-15(16(9-13)26(29)30)23-10-11-3-5-12(6-4-11)19(27)28/h3-9,23H,2,10H2,1H3,(H,27,28)(H4,21,22,24,25).
What are the key properties of 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzoic acid?
4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzoic acid has a molecular weight of 408.42 g/mol, XLogP of 3.09, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzoic acid is sourced from PubChem (CID 5479796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).