N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide

C16H17N7O5 — CID 22536055

IUPACN'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
SMILESO=C(NNc1ncnc(NC2CCCC2)c1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H17N7O5/c24-16(10-4-3-7-12(8-10)22(25)26)21-20-15-13(23(27)28)14(17-9-18-15)19-11-5-1-2-6-11/h3-4,7-9,11H,1-2,5-6H2,(H,21,24)(H2,17,18,19,20)
InChIKeyFPLSLBIDOADRNH-UHFFFAOYSA-N
MW387.36 g/mol
LogP2.40
Rot. Bonds7

About N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide

N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide (PubChem CID 22536055) has the molecular formula C16H17N7O5 and a molecular weight of 387.36 g/mol. Its IUPAC name is N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
PubChem CID22536055
Molecular FormulaC16H17N7O5
Molecular Weight387.36 g/mol
Exact Mass387.13
IUPAC NameN'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
SMILESO=C(NNc1ncnc(NC2CCCC2)c1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H17N7O5/c24-16(10-4-3-7-12(8-10)22(25)26)21-20-15-13(23(27)28)14(17-9-18-15)19-11-5-1-2-6-11/h3-4,7-9,11H,1-2,5-6H2,(H,21,24)(H2,17,18,19,20)
InChIKeyFPLSLBIDOADRNH-UHFFFAOYSA-N
XLogP2.40
TPSA165.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 52.40
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-(cyclohexylamino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 23487779
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
3-nitro-N'-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]benzohydrazide
CID 23482039
N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536013
N'-[6-(2-ethylanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 23482715
3-nitro-N'-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]benzohydrazide
CID 23489983
N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 22536797
N'-[6-[(6-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 23480901
methyl 2-[[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 22528811
2,4-dichloro-N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22536438

Frequently Asked Questions

What is the IUPAC name of N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
The IUPAC name of N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide (CID 22536055) is N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide.
What is the SMILES notation for N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
The canonical SMILES for N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide is O=C(NNc1ncnc(NC2CCCC2)c1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
The InChIKey is FPLSLBIDOADRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O5/c24-16(10-4-3-7-12(8-10)22(25)26)21-20-15-13(23(27)28)14(17-9-18-15)19-11-5-1-2-6-11/h3-4,7-9,11H,1-2,5-6H2,(H,21,24)(H2,17,18,19,20).
What are the key properties of N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide has a molecular weight of 387.36 g/mol, XLogP of 2.40, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide is sourced from PubChem (CID 22536055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).