N-hexadecyl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine

C26H41N7O4 — CID 23494443

IUPACN-hexadecyl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
SMILESCCCCCCCCCCCCCCCCNc1ncnc(NNc2ccc([N+](=O)[O-])cc2)c1[N+](=O)[O-]
InChIInChI=1S/C26H41N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-27-25-24(33(36)37)26(29-21-28-25)31-30-22-16-18-23(19-17-22)32(34)35/h16-19,21,30H,2-15,20H2,1H3,(H2,27,28,29,31)
InChIKeyNHRKJRVOMYFXIR-UHFFFAOYSA-N
MW515.66 g/mol
LogP7.63
Rot. Bonds21

About N-hexadecyl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine

N-hexadecyl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine (PubChem CID 23494443) has the molecular formula C26H41N7O4 and a molecular weight of 515.66 g/mol. Its IUPAC name is N-hexadecyl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-hexadecyl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
PubChem CID23494443
Molecular FormulaC26H41N7O4
Molecular Weight515.66 g/mol
Exact Mass515.32
IUPAC NameN-hexadecyl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
SMILESCCCCCCCCCCCCCCCCNc1ncnc(NNc2ccc([N+](=O)[O-])cc2)c1[N+](=O)[O-]
InChIInChI=1S/C26H41N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-27-25-24(33(36)37)26(29-21-28-25)31-30-22-16-18-23(19-17-22)32(34)35/h16-19,21,30H,2-15,20H2,1H3,(H2,27,28,29,31)
InChIKeyNHRKJRVOMYFXIR-UHFFFAOYSA-N
XLogP7.63
TPSA148.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.66
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-hexadecyl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-methoxypropyl)-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 22526474
5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396
5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]-N-(2-phenylethyl)pyrimidin-4-amine
CID 23489914
6-N-hexadecyl-5-nitro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23494556
N'-[6-(butylamino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 23486781
1-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]-2-phenylhydrazine
CID 22526624
4-N-(4-bromophenyl)-6-N-butyl-5-nitropyrimidine-4,6-diamine
CID 23486754
N-butan-2-yl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 22526890
N'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23494500
N-butyl-6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-amine
CID 23486807
N-(2-morpholin-4-ylethyl)-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 22526884
6-N-butyl-4-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485415

Frequently Asked Questions

What is the IUPAC name of N-hexadecyl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine?
The IUPAC name of N-hexadecyl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine (CID 23494443) is N-hexadecyl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine.
What is the SMILES notation for N-hexadecyl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine?
The canonical SMILES for N-hexadecyl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine is CCCCCCCCCCCCCCCCNc1ncnc(NNc2ccc([N+](=O)[O-])cc2)c1[N+](=O)[O-].
What is the InChIKey of N-hexadecyl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine?
The InChIKey is NHRKJRVOMYFXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-27-25-24(33(36)37)26(29-21-28-25)31-30-22-16-18-23(19-17-22)32(34)35/h16-19,21,30H,2-15,20H2,1H3,(H2,27,28,29,31).
What are the key properties of N-hexadecyl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine?
N-hexadecyl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine has a molecular weight of 515.66 g/mol, XLogP of 7.63, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexadecyl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine is sourced from PubChem (CID 23494443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).