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

C17H19N7O5 — CID 23487779

IUPACN'-[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
SMILESO=C(NNc1ncnc(NC2CCCCC2)c1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H19N7O5/c25-17(11-6-8-13(9-7-11)23(26)27)22-21-16-14(24(28)29)15(18-10-19-16)20-12-4-2-1-3-5-12/h6-10,12H,1-5H2,(H,22,25)(H2,18,19,20,21)
InChIKeyAULRIUHPPCYTNF-UHFFFAOYSA-N
MW401.38 g/mol
LogP2.79
Rot. Bonds7

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

N'-[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide (PubChem CID 23487779) has the molecular formula C17H19N7O5 and a molecular weight of 401.38 g/mol. Its IUPAC name is N'-[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
PubChem CID23487779
Molecular FormulaC17H19N7O5
Molecular Weight401.38 g/mol
Exact Mass401.14
IUPAC NameN'-[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
SMILESO=C(NNc1ncnc(NC2CCCCC2)c1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H19N7O5/c25-17(11-6-8-13(9-7-11)23(26)27)22-21-16-14(24(28)29)15(18-10-19-16)20-12-4-2-1-3-5-12/h6-10,12H,1-5H2,(H,22,25)(H2,18,19,20,21)
InChIKeyAULRIUHPPCYTNF-UHFFFAOYSA-N
XLogP2.79
TPSA165.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 52.79
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-(cyclopentylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536055
N'-[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22535520
N-cyclopentyl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 22526883
2-chloro-N'-[5-nitro-6-[2-(4-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535685
N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 22536797
N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22526827
N'-[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 23487797
N'-[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 22537071
4-nitro-N'-[5-nitro-6-(pyridin-2-ylamino)pyrimidin-4-yl]benzohydrazide
CID 22531067
N'-[6-(2,2-diphenylhydrazinyl)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22530681
2,4-dichloro-N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22536438
N'-[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22533079

Frequently Asked Questions

What is the IUPAC name of N'-[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide?
The IUPAC name of N'-[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide (CID 23487779) is N'-[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide.
What is the SMILES notation for N'-[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide?
The canonical SMILES for N'-[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide is O=C(NNc1ncnc(NC2CCCCC2)c1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N'-[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide?
The InChIKey is AULRIUHPPCYTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O5/c25-17(11-6-8-13(9-7-11)23(26)27)22-21-16-14(24(28)29)15(18-10-19-16)20-12-4-2-1-3-5-12/h6-10,12H,1-5H2,(H,22,25)(H2,18,19,20,21).
What are the key properties of N'-[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide?
N'-[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide has a molecular weight of 401.38 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide is sourced from PubChem (CID 23487779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).