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

C20H20N6O6 — CID 23494833

IUPACN'-[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
SMILESCOc1ccc(OC)c(Nc2ncnc(NNC(=O)c3ccccc3OC)c2[N+](=O)[O-])c1
InChIInChI=1S/C20H20N6O6/c1-30-12-8-9-16(32-3)14(10-12)23-18-17(26(28)29)19(22-11-21-18)24-25-20(27)13-6-4-5-7-15(13)31-2/h4-11H,1-3H3,(H,25,27)(H2,21,22,23,24)
InChIKeyBUWNQBFENKMCPP-UHFFFAOYSA-N
MW440.42 g/mol
LogP2.91
Rot. Bonds9

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

N'-[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide (PubChem CID 23494833) has the molecular formula C20H20N6O6 and a molecular weight of 440.42 g/mol. Its IUPAC name is N'-[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide.

Molecular Properties

Compound NameN'-[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
PubChem CID23494833
Molecular FormulaC20H20N6O6
Molecular Weight440.42 g/mol
Exact Mass440.14
IUPAC NameN'-[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
SMILESCOc1ccc(OC)c(Nc2ncnc(NNC(=O)c3ccccc3OC)c2[N+](=O)[O-])c1
InChIInChI=1S/C20H20N6O6/c1-30-12-8-9-16(32-3)14(10-12)23-18-17(26(28)29)19(22-11-21-18)24-25-20(27)13-6-4-5-7-15(13)31-2/h4-11H,1-3H3,(H,25,27)(H2,21,22,23,24)
InChIKeyBUWNQBFENKMCPP-UHFFFAOYSA-N
XLogP2.91
TPSA149.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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
2-bromo-N'-[6-(2-methoxy-5-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23480435
4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494751
N'-(6-hydrazinyl-5-nitropyrimidin-4-yl)-2-methoxybenzohydrazide
CID 22534718
2-methoxy-N'-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535175
N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 22530945
N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 22532973
2-methoxy-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide
CID 22536109
2-methoxy-N'-[5-nitro-6-[2-(2-phenylacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22536099
2-methoxy-N'-[5-nitro-6-(pyridin-3-ylamino)pyrimidin-4-yl]benzohydrazide
CID 22527990
2-methoxy-N'-[6-[(6-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23480902

Frequently Asked Questions

What is the IUPAC name of N'-[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide?
The IUPAC name of N'-[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide (CID 23494833) is N'-[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide.
What is the SMILES notation for N'-[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide?
The canonical SMILES for N'-[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide is COc1ccc(OC)c(Nc2ncnc(NNC(=O)c3ccccc3OC)c2[N+](=O)[O-])c1.
What is the InChIKey of N'-[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide?
The InChIKey is BUWNQBFENKMCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O6/c1-30-12-8-9-16(32-3)14(10-12)23-18-17(26(28)29)19(22-11-21-18)24-25-20(27)13-6-4-5-7-15(13)31-2/h4-11H,1-3H3,(H,25,27)(H2,21,22,23,24).
What are the key properties of N'-[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide?
N'-[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide has a molecular weight of 440.42 g/mol, XLogP of 2.91, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide is sourced from PubChem (CID 23494833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).