2-methoxy-N'-[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide

C20H20N6O4 — CID 22534624

IUPAC2-methoxy-N'-[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCOc1ccccc1C(=O)NNc1ncnc(NCc2ccc(C)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C20H20N6O4/c1-13-7-9-14(10-8-13)11-21-18-17(26(28)29)19(23-12-22-18)24-25-20(27)15-5-3-4-6-16(15)30-2/h3-10,12H,11H2,1-2H3,(H,25,27)(H2,21,22,23,24)
InChIKeyVRJKBLARMCOUBV-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.07
Rot. Bonds8

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

2-methoxy-N'-[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 22534624) has the molecular formula C20H20N6O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is 2-methoxy-N'-[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name2-methoxy-N'-[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide
PubChem CID22534624
Molecular FormulaC20H20N6O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC Name2-methoxy-N'-[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCOc1ccccc1C(=O)NNc1ncnc(NCc2ccc(C)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C20H20N6O4/c1-13-7-9-14(10-8-13)11-21-18-17(26(28)29)19(23-12-22-18)24-25-20(27)15-5-3-4-6-16(15)30-2/h3-10,12H,11H2,1-2H3,(H,25,27)(H2,21,22,23,24)
InChIKeyVRJKBLARMCOUBV-UHFFFAOYSA-N
XLogP3.07
TPSA131.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.07
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-methoxy-N'-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]benzohydrazide
CID 23489984
2-methoxy-N'-[5-nitro-6-[2-(2-phenylacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22536099
N'-(6-hydrazinyl-5-nitropyrimidin-4-yl)-2-methoxybenzohydrazide
CID 22534718
2-methoxy-N'-[5-nitro-6-[2-[2-(4-nitrophenyl)acetyl]hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22536096
N'-[6-(4-ethylanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 23482939
N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 23488376
2-methoxy-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide
CID 22526089
2-methoxy-N'-[6-[(6-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23480902
N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 22532973
4-N-[(4-methoxyphenyl)methyl]-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494657
N'-[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 23494833
N-[(4-methylphenyl)methyl]-5-nitro-6-(2-phenylhydrazinyl)pyrimidin-4-amine
CID 22526677

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N'-[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide?
The IUPAC name of 2-methoxy-N'-[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide (CID 22534624) is 2-methoxy-N'-[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 2-methoxy-N'-[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 2-methoxy-N'-[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide is COc1ccccc1C(=O)NNc1ncnc(NCc2ccc(C)cc2)c1[N+](=O)[O-].
What is the InChIKey of 2-methoxy-N'-[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide?
The InChIKey is VRJKBLARMCOUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O4/c1-13-7-9-14(10-8-13)11-21-18-17(26(28)29)19(23-12-22-18)24-25-20(27)15-5-3-4-6-16(15)30-2/h3-10,12H,11H2,1-2H3,(H,25,27)(H2,21,22,23,24).
What are the key properties of 2-methoxy-N'-[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide?
2-methoxy-N'-[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide has a molecular weight of 408.42 g/mol, XLogP of 3.07, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N'-[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 22534624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).