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

C19H17N7O5 — CID 23489983

IUPAC3-nitro-N'-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(NCCc2ccccc2)c1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H17N7O5/c27-19(14-7-4-8-15(11-14)25(28)29)24-23-18-16(26(30)31)17(21-12-22-18)20-10-9-13-5-2-1-3-6-13/h1-8,11-12H,9-10H2,(H,24,27)(H2,20,21,22,23)
InChIKeyHDETYSXHQVCEID-UHFFFAOYSA-N
MW423.39 g/mol
LogP2.70
Rot. Bonds9

About 3-nitro-N'-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]benzohydrazide

3-nitro-N'-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]benzohydrazide (PubChem CID 23489983) has the molecular formula C19H17N7O5 and a molecular weight of 423.39 g/mol. Its IUPAC name is 3-nitro-N'-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name3-nitro-N'-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]benzohydrazide
PubChem CID23489983
Molecular FormulaC19H17N7O5
Molecular Weight423.39 g/mol
Exact Mass423.13
IUPAC Name3-nitro-N'-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(NCCc2ccccc2)c1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H17N7O5/c27-19(14-7-4-8-15(11-14)25(28)29)24-23-18-16(26(30)31)17(21-12-22-18)20-10-9-13-5-2-1-3-6-13/h1-8,11-12H,9-10H2,(H,24,27)(H2,20,21,22,23)
InChIKeyHDETYSXHQVCEID-UHFFFAOYSA-N
XLogP2.70
TPSA165.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 52.70
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

N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22526543
N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 23488375
N'-[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536028
N'-[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536019
N'-[6-(2,2-diphenylhydrazinyl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22530685
N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536055
N'-[6-(2-ethylanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 23482715
2-methoxy-N'-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]benzohydrazide
CID 23489984
3-nitro-N'-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]benzohydrazide
CID 23482039
5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]-N-(2-phenylethyl)pyrimidin-4-amine
CID 23489914
N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536013
N'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23494500

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N'-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]benzohydrazide?
The IUPAC name of 3-nitro-N'-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]benzohydrazide (CID 23489983) is 3-nitro-N'-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 3-nitro-N'-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 3-nitro-N'-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]benzohydrazide is O=C(NNc1ncnc(NCCc2ccccc2)c1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N'-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]benzohydrazide?
The InChIKey is HDETYSXHQVCEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O5/c27-19(14-7-4-8-15(11-14)25(28)29)24-23-18-16(26(30)31)17(21-12-22-18)20-10-9-13-5-2-1-3-6-13/h1-8,11-12H,9-10H2,(H,24,27)(H2,20,21,22,23).
What are the key properties of 3-nitro-N'-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]benzohydrazide?
3-nitro-N'-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]benzohydrazide has a molecular weight of 423.39 g/mol, XLogP of 2.70, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N'-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 23489983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).