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

C21H17N7O3 — CID 22535108

IUPAC4-methyl-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide
SMILESCc1ccc(C(=O)NNc2ncnc(Nc3cccc4ncccc34)c2[N+](=O)[O-])cc1
InChIInChI=1S/C21H17N7O3/c1-13-7-9-14(10-8-13)21(29)27-26-20-18(28(30)31)19(23-12-24-20)25-17-6-2-5-16-15(17)4-3-11-22-16/h2-12H,1H3,(H,27,29)(H2,23,24,25,26)
InChIKeyVYBFKFZWKNXPSP-UHFFFAOYSA-N
MW415.41 g/mol
LogP3.74
Rot. Bonds6

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

4-methyl-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide (PubChem CID 22535108) has the molecular formula C21H17N7O3 and a molecular weight of 415.41 g/mol. Its IUPAC name is 4-methyl-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name4-methyl-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide
PubChem CID22535108
Molecular FormulaC21H17N7O3
Molecular Weight415.41 g/mol
Exact Mass415.14
IUPAC Name4-methyl-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide
SMILESCc1ccc(C(=O)NNc2ncnc(Nc3cccc4ncccc34)c2[N+](=O)[O-])cc1
InChIInChI=1S/C21H17N7O3/c1-13-7-9-14(10-8-13)21(29)27-26-20-18(28(30)31)19(23-12-24-20)25-17-6-2-5-16-15(17)4-3-11-22-16/h2-12H,1H3,(H,27,29)(H2,23,24,25,26)
InChIKeyVYBFKFZWKNXPSP-UHFFFAOYSA-N
XLogP3.74
TPSA134.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]pyridine-3-carbohydrazide
CID 22536631
4-methyl-N'-[5-nitro-6-(quinolin-8-ylamino)pyrimidin-4-yl]benzohydrazide
CID 22527264
4-chloro-3-nitro-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide
CID 22536262
2-methoxy-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide
CID 22536109
5-nitro-4-N,6-N-di(quinolin-5-yl)pyrimidine-4,6-diamine
CID 22537644
2-chloro-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide
CID 22535872
N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzohydrazide
CID 22531806
N-[6-(2,2-dimethylhydrazinyl)-5-nitropyrimidin-4-yl]quinolin-5-amine
CID 22528153
N'-[6-[2-(4-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 22535088
ethyl 2-[[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzoate
CID 22537681
N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 22530804
6-N-(3,4-dimethylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23484927

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide?
The IUPAC name of 4-methyl-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide (CID 22535108) is 4-methyl-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 4-methyl-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 4-methyl-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide is Cc1ccc(C(=O)NNc2ncnc(Nc3cccc4ncccc34)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-methyl-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide?
The InChIKey is VYBFKFZWKNXPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O3/c1-13-7-9-14(10-8-13)21(29)27-26-20-18(28(30)31)19(23-12-24-20)25-17-6-2-5-16-15(17)4-3-11-22-16/h2-12H,1H3,(H,27,29)(H2,23,24,25,26).
What are the key properties of 4-methyl-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide?
4-methyl-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide has a molecular weight of 415.41 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 22535108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).