2-(2-hydroxyanilino)-6-(2-methoxyanilino)-5-nitropyrimidine-4-carboxylic acid

C18H15N5O6 — CID 57474633

IUPAC2-(2-hydroxyanilino)-6-(2-methoxyanilino)-5-nitropyrimidine-4-carboxylic acid
SMILESCOc1ccccc1Nc1nc(Nc2ccccc2O)nc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C18H15N5O6/c1-29-13-9-5-3-7-11(13)19-16-15(23(27)28)14(17(25)26)21-18(22-16)20-10-6-2-4-8-12(10)24/h2-9,24H,1H3,(H,25,26)(H2,19,20,21,22)
InChIKeyJUBVFLNXFWNUIL-UHFFFAOYSA-N
MW397.35 g/mol
LogP3.28
Rot. Bonds7

About 2-(2-hydroxyanilino)-6-(2-methoxyanilino)-5-nitropyrimidine-4-carboxylic acid

2-(2-hydroxyanilino)-6-(2-methoxyanilino)-5-nitropyrimidine-4-carboxylic acid (PubChem CID 57474633) has the molecular formula C18H15N5O6 and a molecular weight of 397.35 g/mol. Its IUPAC name is 2-(2-hydroxyanilino)-6-(2-methoxyanilino)-5-nitropyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-hydroxyanilino)-6-(2-methoxyanilino)-5-nitropyrimidine-4-carboxylic acid
PubChem CID57474633
Molecular FormulaC18H15N5O6
Molecular Weight397.35 g/mol
Exact Mass397.10
IUPAC Name2-(2-hydroxyanilino)-6-(2-methoxyanilino)-5-nitropyrimidine-4-carboxylic acid
SMILESCOc1ccccc1Nc1nc(Nc2ccccc2O)nc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C18H15N5O6/c1-29-13-9-5-3-7-11(13)19-16-15(23(27)28)14(17(25)26)21-18(22-16)20-10-6-2-4-8-12(10)24/h2-9,24H,1H3,(H,25,26)(H2,19,20,21,22)
InChIKeyJUBVFLNXFWNUIL-UHFFFAOYSA-N
XLogP3.28
TPSA159.74 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-N,4-N-bis(2-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine
CID 2852163
6-(2-methoxyanilino)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]-5-nitropyrimidine-4-carboxylic acid
CID 67147894
4-N-(2-methoxyphenyl)-6-methyl-2-N-naphthalen-1-yl-5-nitropyrimidine-2,4-diamine
CID 3097075
N-[4-[[4-(2-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenyl]acetamide
CID 3977213
2-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol
CID 3284100
methyl 2-chloro-5-[[4-(2-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]benzoate
CID 23732508
2-N-(2-methoxyphenyl)-4-N-methyl-5-nitropyrimidine-2,4-diamine
CID 21077397
ethyl 6-(2-methoxyanilino)-2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-5-nitropyrimidine-4-carboxylate
CID 86627709
N'-[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 22532309
N'-[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 22532307
2-N-(2,5-dimethoxyphenyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine
CID 3959628
1-[4-[[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22532268

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyanilino)-6-(2-methoxyanilino)-5-nitropyrimidine-4-carboxylic acid?
The IUPAC name of 2-(2-hydroxyanilino)-6-(2-methoxyanilino)-5-nitropyrimidine-4-carboxylic acid (CID 57474633) is 2-(2-hydroxyanilino)-6-(2-methoxyanilino)-5-nitropyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(2-hydroxyanilino)-6-(2-methoxyanilino)-5-nitropyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(2-hydroxyanilino)-6-(2-methoxyanilino)-5-nitropyrimidine-4-carboxylic acid is COc1ccccc1Nc1nc(Nc2ccccc2O)nc(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 2-(2-hydroxyanilino)-6-(2-methoxyanilino)-5-nitropyrimidine-4-carboxylic acid?
The InChIKey is JUBVFLNXFWNUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O6/c1-29-13-9-5-3-7-11(13)19-16-15(23(27)28)14(17(25)26)21-18(22-16)20-10-6-2-4-8-12(10)24/h2-9,24H,1H3,(H,25,26)(H2,19,20,21,22).
What are the key properties of 2-(2-hydroxyanilino)-6-(2-methoxyanilino)-5-nitropyrimidine-4-carboxylic acid?
2-(2-hydroxyanilino)-6-(2-methoxyanilino)-5-nitropyrimidine-4-carboxylic acid has a molecular weight of 397.35 g/mol, XLogP of 3.28, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyanilino)-6-(2-methoxyanilino)-5-nitropyrimidine-4-carboxylic acid is sourced from PubChem (CID 57474633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).