N'-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)methyl]-N-[2-(4-nitroanilino)ethyl]ethane-1,2-diamine

C23H34N8O2 — CID 90953758

IUPACN'-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)methyl]-N-[2-(4-nitroanilino)ethyl]ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(NCCNCCNCc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1
InChIInChI=1S/C23H34N8O2/c32-31(33)21-7-5-19(6-8-21)26-12-11-24-9-10-25-18-20-17-22(29-13-1-2-14-29)28-23(27-20)30-15-3-4-16-30/h5-8,17,24-26H,1-4,9-16,18H2
InChIKeyXXBDSBONPVFXJB-UHFFFAOYSA-N
MW454.58 g/mol
LogP2.38
Rot. Bonds12

About N'-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)methyl]-N-[2-(4-nitroanilino)ethyl]ethane-1,2-diamine

N'-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)methyl]-N-[2-(4-nitroanilino)ethyl]ethane-1,2-diamine (PubChem CID 90953758) has the molecular formula C23H34N8O2 and a molecular weight of 454.58 g/mol. Its IUPAC name is N'-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)methyl]-N-[2-(4-nitroanilino)ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)methyl]-N-[2-(4-nitroanilino)ethyl]ethane-1,2-diamine
PubChem CID90953758
Molecular FormulaC23H34N8O2
Molecular Weight454.58 g/mol
Exact Mass454.28
IUPAC NameN'-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)methyl]-N-[2-(4-nitroanilino)ethyl]ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(NCCNCCNCc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1
InChIInChI=1S/C23H34N8O2/c32-31(33)21-7-5-19(6-8-21)26-12-11-24-9-10-25-18-20-17-22(29-13-1-2-14-29)28-23(27-20)30-15-3-4-16-30/h5-8,17,24-26H,1-4,9-16,18H2
InChIKeyXXBDSBONPVFXJB-UHFFFAOYSA-N
XLogP2.38
TPSA111.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 52.38
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'}

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Related Compounds

2-N-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)-1-N-[2-(4-nitroanilino)ethyl]propane-1,2-diamine
CID 91419611
4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidine
CID 134156687
N-(4-nitrophenyl)-N'-(2-pyrrolidin-1-ylquinazolin-4-yl)ethane-1,2-diamine
CID 2956962
4-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 22048125
N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]-4-nitrobenzamide
CID 121075047
N-[(4-fluorophenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17291539
4-[[2-(4-nitroanilino)ethylamino]methyl]benzoic acid
CID 17157967
N'-(4-nitrophenyl)-N-pentylethane-1,2-diamine
CID 57007665
N-[(1-methylpyrrol-2-yl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4719036
N'-(4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
CID 17157962
N-[2-(4-nitroanilino)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55713007
N'-(4-nitrophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17293422

Frequently Asked Questions

What is the IUPAC name of N'-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)methyl]-N-[2-(4-nitroanilino)ethyl]ethane-1,2-diamine?
The IUPAC name of N'-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)methyl]-N-[2-(4-nitroanilino)ethyl]ethane-1,2-diamine (CID 90953758) is N'-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)methyl]-N-[2-(4-nitroanilino)ethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)methyl]-N-[2-(4-nitroanilino)ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)methyl]-N-[2-(4-nitroanilino)ethyl]ethane-1,2-diamine is O=[N+]([O-])c1ccc(NCCNCCNCc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1.
What is the InChIKey of N'-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)methyl]-N-[2-(4-nitroanilino)ethyl]ethane-1,2-diamine?
The InChIKey is XXBDSBONPVFXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N8O2/c32-31(33)21-7-5-19(6-8-21)26-12-11-24-9-10-25-18-20-17-22(29-13-1-2-14-29)28-23(27-20)30-15-3-4-16-30/h5-8,17,24-26H,1-4,9-16,18H2.
What are the key properties of N'-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)methyl]-N-[2-(4-nitroanilino)ethyl]ethane-1,2-diamine?
N'-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)methyl]-N-[2-(4-nitroanilino)ethyl]ethane-1,2-diamine has a molecular weight of 454.58 g/mol, XLogP of 2.38, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)methyl]-N-[2-(4-nitroanilino)ethyl]ethane-1,2-diamine is sourced from PubChem (CID 90953758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).