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

C19H17N7O7 — CID 23494986

IUPACN'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide
SMILESCOc1ccc(Nc2ncnc(NNC(=O)c3ccccc3[N+](=O)[O-])c2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C19H17N7O7/c1-32-11-7-8-13(15(9-11)33-2)22-17-16(26(30)31)18(21-10-20-17)23-24-19(27)12-5-3-4-6-14(12)25(28)29/h3-10H,1-2H3,(H,24,27)(H2,20,21,22,23)
InChIKeyRYMLXIFKCFLYRR-UHFFFAOYSA-N
MW455.39 g/mol
LogP2.81
Rot. Bonds9

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

N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide (PubChem CID 23494986) has the molecular formula C19H17N7O7 and a molecular weight of 455.39 g/mol. Its IUPAC name is N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide
PubChem CID23494986
Molecular FormulaC19H17N7O7
Molecular Weight455.39 g/mol
Exact Mass455.12
IUPAC NameN'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide
SMILESCOc1ccc(Nc2ncnc(NNC(=O)c3ccccc3[N+](=O)[O-])c2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C19H17N7O7/c1-32-11-7-8-13(15(9-11)33-2)22-17-16(26(30)31)18(21-10-20-17)23-24-19(27)12-5-3-4-6-14(12)25(28)29/h3-10H,1-2H3,(H,24,27)(H2,20,21,22,23)
InChIKeyRYMLXIFKCFLYRR-UHFFFAOYSA-N
XLogP2.81
TPSA183.68 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.39
LogP ≤ 52.81
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-bromo-N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23494990
N'-[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 23494833
N'-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide
CID 22531933
N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide
CID 23495002
2-methyl-N'-[5-nitro-6-[2-(2-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535258
2-methoxy-N'-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535175
methyl 2-[[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate
CID 23495044
2-bromo-N'-[6-(2-methoxy-5-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23480435
4-N-benzhydryl-6-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494974
N'-(6-hydrazinyl-5-nitropyrimidin-4-yl)-2-methoxybenzohydrazide
CID 22534718
4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494751
N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 22530945

Frequently Asked Questions

What is the IUPAC name of N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide?
The IUPAC name of N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide (CID 23494986) is N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide.
What is the SMILES notation for N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide?
The canonical SMILES for N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide is COc1ccc(Nc2ncnc(NNC(=O)c3ccccc3[N+](=O)[O-])c2[N+](=O)[O-])c(OC)c1.
What is the InChIKey of N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide?
The InChIKey is RYMLXIFKCFLYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O7/c1-32-11-7-8-13(15(9-11)33-2)22-17-16(26(30)31)18(21-10-20-17)23-24-19(27)12-5-3-4-6-14(12)25(28)29/h3-10H,1-2H3,(H,24,27)(H2,20,21,22,23).
What are the key properties of N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide?
N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide has a molecular weight of 455.39 g/mol, XLogP of 2.81, 9 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-nitrobenzohydrazide is sourced from PubChem (CID 23494986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).