2-methyl-N'-[5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]benzohydrazide

C17H20N6O4 — CID 23481574

IUPAC2-methyl-N'-[5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]benzohydrazide
SMILESCc1ccccc1C(=O)NNc1ncnc(NCC2CCCO2)c1[N+](=O)[O-]
InChIInChI=1S/C17H20N6O4/c1-11-5-2-3-7-13(11)17(24)22-21-16-14(23(25)26)15(19-10-20-16)18-9-12-6-4-8-27-12/h2-3,5,7,10,12H,4,6,8-9H2,1H3,(H,22,24)(H2,18,19,20,21)
InChIKeyZQDMCYVKGIJIPL-UHFFFAOYSA-N
MW372.39 g/mol
LogP2.04
Rot. Bonds7

About 2-methyl-N'-[5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]benzohydrazide

2-methyl-N'-[5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]benzohydrazide (PubChem CID 23481574) has the molecular formula C17H20N6O4 and a molecular weight of 372.39 g/mol. Its IUPAC name is 2-methyl-N'-[5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name2-methyl-N'-[5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]benzohydrazide
PubChem CID23481574
Molecular FormulaC17H20N6O4
Molecular Weight372.39 g/mol
Exact Mass372.15
IUPAC Name2-methyl-N'-[5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]benzohydrazide
SMILESCc1ccccc1C(=O)NNc1ncnc(NCC2CCCO2)c1[N+](=O)[O-]
InChIInChI=1S/C17H20N6O4/c1-11-5-2-3-7-13(11)17(24)22-21-16-14(23(25)26)15(19-10-20-16)18-9-12-6-4-8-27-12/h2-3,5,7,10,12H,4,6,8-9H2,1H3,(H,22,24)(H2,18,19,20,21)
InChIKeyZQDMCYVKGIJIPL-UHFFFAOYSA-N
XLogP2.04
TPSA131.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 52.04
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

2,4-dichloro-N'-[5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]benzohydrazide
CID 23481588
2-methyl-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide
CID 22526079
2-methyl-N'-[5-nitro-6-[2-(2-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535258
5-nitro-4-N-(oxolan-2-ylmethyl)-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
CID 23481474
6-N-(3-methylbutyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 23481612
4-N-(4-ethylphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 23481440
4-N-(3-chloro-4-methylphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 23481451
4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22535327
2-methyl-N'-[5-nitro-6-[2-[2-(4-nitrophenyl)acetyl]hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535274
N'-[6-(2,4-dimethylanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
CID 23495456
N'-[6-(2,2-diphenylhydrazinyl)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
CID 22530676
5-nitro-6-N-(oxolan-2-ylmethyl)-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23481607

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N'-[5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]benzohydrazide?
The IUPAC name of 2-methyl-N'-[5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]benzohydrazide (CID 23481574) is 2-methyl-N'-[5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 2-methyl-N'-[5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 2-methyl-N'-[5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]benzohydrazide is Cc1ccccc1C(=O)NNc1ncnc(NCC2CCCO2)c1[N+](=O)[O-].
What is the InChIKey of 2-methyl-N'-[5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]benzohydrazide?
The InChIKey is ZQDMCYVKGIJIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O4/c1-11-5-2-3-7-13(11)17(24)22-21-16-14(23(25)26)15(19-10-20-16)18-9-12-6-4-8-27-12/h2-3,5,7,10,12H,4,6,8-9H2,1H3,(H,22,24)(H2,18,19,20,21).
What are the key properties of 2-methyl-N'-[5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]benzohydrazide?
2-methyl-N'-[5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]benzohydrazide has a molecular weight of 372.39 g/mol, XLogP of 2.04, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N'-[5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 23481574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).