N'-[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide

C19H15N7O7 — CID 23481124

IUPACN'-[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide
SMILESO=C(NNc1ncnc(NCc2ccc3c(c2)OCO3)c1[N+](=O)[O-])c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H15N7O7/c27-19(12-3-1-2-4-13(12)25(28)29)24-23-18-16(26(30)31)17(21-9-22-18)20-8-11-5-6-14-15(7-11)33-10-32-14/h1-7,9H,8,10H2,(H,24,27)(H2,20,21,22,23)
InChIKeyZMWUANRGQRKWNN-UHFFFAOYSA-N
MW453.37 g/mol
LogP2.39
Rot. Bonds8

About N'-[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide

N'-[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide (PubChem CID 23481124) has the molecular formula C19H15N7O7 and a molecular weight of 453.37 g/mol. Its IUPAC name is N'-[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide
PubChem CID23481124
Molecular FormulaC19H15N7O7
Molecular Weight453.37 g/mol
Exact Mass453.10
IUPAC NameN'-[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide
SMILESO=C(NNc1ncnc(NCc2ccc3c(c2)OCO3)c1[N+](=O)[O-])c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H15N7O7/c27-19(12-3-1-2-4-13(12)25(28)29)24-23-18-16(26(30)31)17(21-9-22-18)20-8-11-5-6-14-15(7-11)33-10-32-14/h1-7,9H,8,10H2,(H,24,27)(H2,20,21,22,23)
InChIKeyZMWUANRGQRKWNN-UHFFFAOYSA-N
XLogP2.39
TPSA183.68 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.37
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-N'-[5-nitro-6-[2-(2-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535258
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3-chloro-2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480994
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-butan-2-yl-5-nitropyrimidine-4,6-diamine
CID 23481183
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23481101
2-nitro-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide
CID 22526083
6-N-(1,3-benzodioxol-5-ylmethyl)-5-nitro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23481171
N'-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide
CID 22531933
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine
CID 23481038
N'-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 22536125
2-methoxy-N'-[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22534624
6-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-5-nitropyrimidin-4-amine
CID 23481020
N'-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide
CID 23478289

Frequently Asked Questions

What is the IUPAC name of N'-[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide?
The IUPAC name of N'-[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide (CID 23481124) is N'-[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide.
What is the SMILES notation for N'-[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide?
The canonical SMILES for N'-[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide is O=C(NNc1ncnc(NCc2ccc3c(c2)OCO3)c1[N+](=O)[O-])c1ccccc1[N+](=O)[O-].
What is the InChIKey of N'-[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide?
The InChIKey is ZMWUANRGQRKWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N7O7/c27-19(12-3-1-2-4-13(12)25(28)29)24-23-18-16(26(30)31)17(21-9-22-18)20-8-11-5-6-14-15(7-11)33-10-32-14/h1-7,9H,8,10H2,(H,24,27)(H2,20,21,22,23).
What are the key properties of N'-[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide?
N'-[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide has a molecular weight of 453.37 g/mol, XLogP of 2.39, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide is sourced from PubChem (CID 23481124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).