2-methoxy-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide

C21H17N7O4 — CID 22536109

IUPAC2-methoxy-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide
SMILESCOc1ccccc1C(=O)NNc1ncnc(Nc2cccc3ncccc23)c1[N+](=O)[O-]
InChIInChI=1S/C21H17N7O4/c1-32-17-10-3-2-6-14(17)21(29)27-26-20-18(28(30)31)19(23-12-24-20)25-16-9-4-8-15-13(16)7-5-11-22-15/h2-12H,1H3,(H,27,29)(H2,23,24,25,26)
InChIKeyGCGWAENXKANJHP-UHFFFAOYSA-N
MW431.41 g/mol
LogP3.44
Rot. Bonds7

About 2-methoxy-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide

2-methoxy-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide (PubChem CID 22536109) has the molecular formula C21H17N7O4 and a molecular weight of 431.41 g/mol. Its IUPAC name is 2-methoxy-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name2-methoxy-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide
PubChem CID22536109
Molecular FormulaC21H17N7O4
Molecular Weight431.41 g/mol
Exact Mass431.13
IUPAC Name2-methoxy-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide
SMILESCOc1ccccc1C(=O)NNc1ncnc(Nc2cccc3ncccc23)c1[N+](=O)[O-]
InChIInChI=1S/C21H17N7O4/c1-32-17-10-3-2-6-14(17)21(29)27-26-20-18(28(30)31)19(23-12-24-20)25-16-9-4-8-15-13(16)7-5-11-22-15/h2-12H,1H3,(H,27,29)(H2,23,24,25,26)
InChIKeyGCGWAENXKANJHP-UHFFFAOYSA-N
XLogP3.44
TPSA144.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 53.44
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'-[6-[(2-methylquinolin-5-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22536158
2-chloro-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide
CID 22535872
4-methyl-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide
CID 22535108
N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 22530945
N-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]quinolin-5-amine
CID 22537689
N'-[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 23494833
5-nitro-4-N,6-N-di(quinolin-5-yl)pyrimidine-4,6-diamine
CID 22537644
N'-(6-hydrazinyl-5-nitropyrimidin-4-yl)-2-methoxybenzohydrazide
CID 22534718
2-methoxy-N'-[5-nitro-6-(pyridin-3-ylamino)pyrimidin-4-yl]benzohydrazide
CID 22527990
N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]pyridine-3-carbohydrazide
CID 22536631
ethyl 2-[[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzoate
CID 22537681
4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23484714

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide?
The IUPAC name of 2-methoxy-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide (CID 22536109) is 2-methoxy-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 2-methoxy-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 2-methoxy-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide is COc1ccccc1C(=O)NNc1ncnc(Nc2cccc3ncccc23)c1[N+](=O)[O-].
What is the InChIKey of 2-methoxy-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide?
The InChIKey is GCGWAENXKANJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O4/c1-32-17-10-3-2-6-14(17)21(29)27-26-20-18(28(30)31)19(23-12-24-20)25-16-9-4-8-15-13(16)7-5-11-22-15/h2-12H,1H3,(H,27,29)(H2,23,24,25,26).
What are the key properties of 2-methoxy-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide?
2-methoxy-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide has a molecular weight of 431.41 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 22536109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).