2-methoxy-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide

C19H25N7O4 — CID 22526089

IUPAC2-methoxy-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide
SMILESCOc1ccccc1C(=O)NNc1ncnc(NCCN2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C19H25N7O4/c1-30-15-8-4-3-7-14(15)19(27)24-23-18-16(26(28)29)17(21-13-22-18)20-9-12-25-10-5-2-6-11-25/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,24,27)(H2,20,21,22,23)
InChIKeyJMRTWEDKXFHQPZ-UHFFFAOYSA-N
MW415.45 g/mol
LogP2.05
Rot. Bonds9

About 2-methoxy-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide

2-methoxy-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide (PubChem CID 22526089) has the molecular formula C19H25N7O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is 2-methoxy-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name2-methoxy-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide
PubChem CID22526089
Molecular FormulaC19H25N7O4
Molecular Weight415.45 g/mol
Exact Mass415.20
IUPAC Name2-methoxy-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide
SMILESCOc1ccccc1C(=O)NNc1ncnc(NCCN2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C19H25N7O4/c1-30-15-8-4-3-7-14(15)19(27)24-23-18-16(26(28)29)17(21-13-22-18)20-9-12-25-10-5-2-6-11-25/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,24,27)(H2,20,21,22,23)
InChIKeyJMRTWEDKXFHQPZ-UHFFFAOYSA-N
XLogP2.05
TPSA134.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-methyl-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide
CID 22526079
2-nitro-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide
CID 22526083
2-methoxy-N'-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]benzohydrazide
CID 23489984
N'-(6-hydrazinyl-5-nitropyrimidin-4-yl)-2-methoxybenzohydrazide
CID 22534718
2-methoxy-N'-[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22534624
2-methoxy-N'-[5-nitro-6-[2-(2-phenylacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22536099
5-nitro-4-N,6-N-bis(2-pyrrolidin-1-ylethyl)pyrimidine-4,6-diamine
CID 11959076
N'-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 23491258
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-(4-chloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 22532973
N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 22530945

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide?
The IUPAC name of 2-methoxy-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide (CID 22526089) is 2-methoxy-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 2-methoxy-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 2-methoxy-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide is COc1ccccc1C(=O)NNc1ncnc(NCCN2CCCCC2)c1[N+](=O)[O-].
What is the InChIKey of 2-methoxy-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide?
The InChIKey is JMRTWEDKXFHQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O4/c1-30-15-8-4-3-7-14(15)19(27)24-23-18-16(26(28)29)17(21-13-22-18)20-9-12-25-10-5-2-6-11-25/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,24,27)(H2,20,21,22,23).
What are the key properties of 2-methoxy-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide?
2-methoxy-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide has a molecular weight of 415.45 g/mol, XLogP of 2.05, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 22526089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).