2-methoxy-N'-[6-[(2-methylquinolin-5-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide

C22H19N7O4 — CID 22536158

IUPAC2-methoxy-N'-[6-[(2-methylquinolin-5-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCOc1ccccc1C(=O)NNc1ncnc(Nc2cccc3nc(C)ccc23)c1[N+](=O)[O-]
InChIInChI=1S/C22H19N7O4/c1-13-10-11-14-16(25-13)7-5-8-17(14)26-20-19(29(31)32)21(24-12-23-20)27-28-22(30)15-6-3-4-9-18(15)33-2/h3-12H,1-2H3,(H,28,30)(H2,23,24,26,27)
InChIKeyRTFJHBUSFQDNBT-UHFFFAOYSA-N
MW445.44 g/mol
LogP3.75
Rot. Bonds7

About 2-methoxy-N'-[6-[(2-methylquinolin-5-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide

2-methoxy-N'-[6-[(2-methylquinolin-5-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 22536158) has the molecular formula C22H19N7O4 and a molecular weight of 445.44 g/mol. Its IUPAC name is 2-methoxy-N'-[6-[(2-methylquinolin-5-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name2-methoxy-N'-[6-[(2-methylquinolin-5-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
PubChem CID22536158
Molecular FormulaC22H19N7O4
Molecular Weight445.44 g/mol
Exact Mass445.15
IUPAC Name2-methoxy-N'-[6-[(2-methylquinolin-5-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCOc1ccccc1C(=O)NNc1ncnc(Nc2cccc3nc(C)ccc23)c1[N+](=O)[O-]
InChIInChI=1S/C22H19N7O4/c1-13-10-11-14-16(25-13)7-5-8-17(14)26-20-19(29(31)32)21(24-12-23-20)27-28-22(30)15-6-3-4-9-18(15)33-2/h3-12H,1-2H3,(H,28,30)(H2,23,24,26,27)
InChIKeyRTFJHBUSFQDNBT-UHFFFAOYSA-N
XLogP3.75
TPSA144.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide
CID 22536109
2-methoxy-N'-[6-[(6-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23480902
N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 22530945
6-N-(2-ethoxyphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine
CID 22539029
N'-[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 23494833
N'-(6-hydrazinyl-5-nitropyrimidin-4-yl)-2-methoxybenzohydrazide
CID 22534718
6-N-(2,3-dimethylphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine
CID 23495381
2-methoxy-N'-[5-nitro-6-[2-(2-phenylacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22536099
N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 22532973
2-bromo-N'-[6-(2-methoxy-5-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23480435
4-N-methyl-6-N-(2-methylquinolin-5-yl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22527055
2-methoxy-N'-[5-nitro-6-(pyridin-3-ylamino)pyrimidin-4-yl]benzohydrazide
CID 22527990

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N'-[6-[(2-methylquinolin-5-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide?
The IUPAC name of 2-methoxy-N'-[6-[(2-methylquinolin-5-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide (CID 22536158) is 2-methoxy-N'-[6-[(2-methylquinolin-5-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 2-methoxy-N'-[6-[(2-methylquinolin-5-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 2-methoxy-N'-[6-[(2-methylquinolin-5-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide is COc1ccccc1C(=O)NNc1ncnc(Nc2cccc3nc(C)ccc23)c1[N+](=O)[O-].
What is the InChIKey of 2-methoxy-N'-[6-[(2-methylquinolin-5-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide?
The InChIKey is RTFJHBUSFQDNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O4/c1-13-10-11-14-16(25-13)7-5-8-17(14)26-20-19(29(31)32)21(24-12-23-20)27-28-22(30)15-6-3-4-9-18(15)33-2/h3-12H,1-2H3,(H,28,30)(H2,23,24,26,27).
What are the key properties of 2-methoxy-N'-[6-[(2-methylquinolin-5-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide?
2-methoxy-N'-[6-[(2-methylquinolin-5-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide has a molecular weight of 445.44 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N'-[6-[(2-methylquinolin-5-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 22536158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).