N'-[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide

C18H22N6O3 — CID 23487797

IUPACN'-[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
SMILESO=C(Cc1ccccc1)NNc1ncnc(NC2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H22N6O3/c25-15(11-13-7-3-1-4-8-13)22-23-18-16(24(26)27)17(19-12-20-18)21-14-9-5-2-6-10-14/h1,3-4,7-8,12,14H,2,5-6,9-11H2,(H,22,25)(H2,19,20,21,23)
InChIKeyQBIJTQMEEQLXMD-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.82
Rot. Bonds7

About N'-[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide

N'-[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide (PubChem CID 23487797) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is N'-[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide.

Molecular Properties

Compound NameN'-[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
PubChem CID23487797
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC NameN'-[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
SMILESO=C(Cc1ccccc1)NNc1ncnc(NC2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H22N6O3/c25-15(11-13-7-3-1-4-8-13)22-23-18-16(24(26)27)17(19-12-20-18)21-14-9-5-2-6-10-14/h1,3-4,7-8,12,14H,2,5-6,9-11H2,(H,22,25)(H2,19,20,21,23)
InChIKeyQBIJTQMEEQLXMD-UHFFFAOYSA-N
XLogP2.82
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(cycloheptylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 22537071
N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 22536797
N'-[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 23487779
2-(4-nitrophenyl)-N'-[5-nitro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]acetohydrazide
CID 22528417
N'-[6-(3-methylbutylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 22537046
N'-[6-(diethylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 23488780
N'-[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 23495322
N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536055
4-N,4-N-dibenzyl-6-N-cycloheptyl-5-nitropyrimidine-4,6-diamine
CID 23488429
2-methoxy-N'-[5-nitro-6-[2-(2-phenylacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22536099
N'-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 22533947
N'-[6-(4-butylanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 23478550

Frequently Asked Questions

What is the IUPAC name of N'-[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide?
The IUPAC name of N'-[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide (CID 23487797) is N'-[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide.
What is the SMILES notation for N'-[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide?
The canonical SMILES for N'-[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide is O=C(Cc1ccccc1)NNc1ncnc(NC2CCCCC2)c1[N+](=O)[O-].
What is the InChIKey of N'-[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide?
The InChIKey is QBIJTQMEEQLXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3/c25-15(11-13-7-3-1-4-8-13)22-23-18-16(24(26)27)17(19-12-20-18)21-14-9-5-2-6-10-14/h1,3-4,7-8,12,14H,2,5-6,9-11H2,(H,22,25)(H2,19,20,21,23).
What are the key properties of N'-[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide?
N'-[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide has a molecular weight of 370.41 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide is sourced from PubChem (CID 23487797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).