N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide

C20H19N7O7 — CID 23495002

IUPACN'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide
SMILESCOc1ccc(Nc2ncnc(NNC(=O)Cc3ccc([N+](=O)[O-])cc3)c2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C20H19N7O7/c1-33-14-7-8-15(16(10-14)34-2)23-19-18(27(31)32)20(22-11-21-19)25-24-17(28)9-12-3-5-13(6-4-12)26(29)30/h3-8,10-11H,9H2,1-2H3,(H,24,28)(H2,21,22,23,25)
InChIKeyFKCSRFHJHLKQTJ-UHFFFAOYSA-N
MW469.41 g/mol
LogP2.74
Rot. Bonds10

About N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide

N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide (PubChem CID 23495002) has the molecular formula C20H19N7O7 and a molecular weight of 469.41 g/mol. Its IUPAC name is N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide.

Molecular Properties

Compound NameN'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide
PubChem CID23495002
Molecular FormulaC20H19N7O7
Molecular Weight469.41 g/mol
Exact Mass469.13
IUPAC NameN'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide
SMILESCOc1ccc(Nc2ncnc(NNC(=O)Cc3ccc([N+](=O)[O-])cc3)c2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C20H19N7O7/c1-33-14-7-8-15(16(10-14)34-2)23-19-18(27(31)32)20(22-11-21-19)25-24-17(28)9-12-3-5-13(6-4-12)26(29)30/h3-8,10-11H,9H2,1-2H3,(H,24,28)(H2,21,22,23,25)
InChIKeyFKCSRFHJHLKQTJ-UHFFFAOYSA-N
XLogP2.74
TPSA183.68 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.41
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

2-methoxy-N'-[5-nitro-6-[2-[2-(4-nitrophenyl)acetyl]hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22536096
N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide
CID 23494986
2-bromo-N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23494990
N'-[6-(3-methoxyanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 23482505
4-N-(2,4-dimethoxyphenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 23480122
6-N-(4-butylphenyl)-4-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23478456
4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494751
4-N-(2,4-dimethoxyphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
CID 23494920
N'-(6-amino-5-nitropyrimidin-4-yl)-2-(4-nitrophenyl)acetohydrazide
CID 23489086
N'-[6-(5-chloro-2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22535718
4-N-(2,4-dimethoxyphenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23494962
N'-[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 22532309

Frequently Asked Questions

What is the IUPAC name of N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide?
The IUPAC name of N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide (CID 23495002) is N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide.
What is the SMILES notation for N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide?
The canonical SMILES for N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide is COc1ccc(Nc2ncnc(NNC(=O)Cc3ccc([N+](=O)[O-])cc3)c2[N+](=O)[O-])c(OC)c1.
What is the InChIKey of N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide?
The InChIKey is FKCSRFHJHLKQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O7/c1-33-14-7-8-15(16(10-14)34-2)23-19-18(27(31)32)20(22-11-21-19)25-24-17(28)9-12-3-5-13(6-4-12)26(29)30/h3-8,10-11H,9H2,1-2H3,(H,24,28)(H2,21,22,23,25).
What are the key properties of N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide?
N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide has a molecular weight of 469.41 g/mol, XLogP of 2.74, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide is sourced from PubChem (CID 23495002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).