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

C20H20N6O4 — CID 23489984

IUPAC2-methoxy-N'-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]benzohydrazide
SMILESCOc1ccccc1C(=O)NNc1ncnc(NCCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C20H20N6O4/c1-30-16-10-6-5-9-15(16)20(27)25-24-19-17(26(28)29)18(22-13-23-19)21-12-11-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,25,27)(H2,21,22,23,24)
InChIKeyCOTUKEPRSJGLAB-UHFFFAOYSA-N
MW408.42 g/mol
LogP2.80
Rot. Bonds9

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

2-methoxy-N'-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]benzohydrazide (PubChem CID 23489984) has the molecular formula C20H20N6O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is 2-methoxy-N'-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name2-methoxy-N'-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]benzohydrazide
PubChem CID23489984
Molecular FormulaC20H20N6O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC Name2-methoxy-N'-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]benzohydrazide
SMILESCOc1ccccc1C(=O)NNc1ncnc(NCCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C20H20N6O4/c1-30-16-10-6-5-9-15(16)20(27)25-24-19-17(26(28)29)18(22-13-23-19)21-12-11-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,25,27)(H2,21,22,23,24)
InChIKeyCOTUKEPRSJGLAB-UHFFFAOYSA-N
XLogP2.80
TPSA131.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 52.80
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-(2-phenylacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22536099
2-methoxy-N'-[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22534624
N'-(6-hydrazinyl-5-nitropyrimidin-4-yl)-2-methoxybenzohydrazide
CID 22534718
2-methoxy-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide
CID 22526089
N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 23488376
N'-[6-(4-ethylanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 23482939
2-methoxy-N'-[5-nitro-6-[2-[2-(4-nitrophenyl)acetyl]hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22536096
N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 22532973
N'-[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 23494833
3-nitro-N'-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]benzohydrazide
CID 23489983
N'-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 23491258
N'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 22536122

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N'-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]benzohydrazide?
The IUPAC name of 2-methoxy-N'-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]benzohydrazide (CID 23489984) is 2-methoxy-N'-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 2-methoxy-N'-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 2-methoxy-N'-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]benzohydrazide is COc1ccccc1C(=O)NNc1ncnc(NCCc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 2-methoxy-N'-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]benzohydrazide?
The InChIKey is COTUKEPRSJGLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O4/c1-30-16-10-6-5-9-15(16)20(27)25-24-19-17(26(28)29)18(22-13-23-19)21-12-11-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,25,27)(H2,21,22,23,24).
What are the key properties of 2-methoxy-N'-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]benzohydrazide?
2-methoxy-N'-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]benzohydrazide has a molecular weight of 408.42 g/mol, XLogP of 2.80, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N'-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 23489984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).