2-N-(2-bromophenyl)-4-N-butyl-4-N-ethyl-6-methyl-3-nitropyridine-2,4-diamine

C18H23BrN4O2 — CID 11338740

IUPAC2-N-(2-bromophenyl)-4-N-butyl-4-N-ethyl-6-methyl-3-nitropyridine-2,4-diamine
SMILESCCCCN(CC)c1cc(C)nc(Nc2ccccc2Br)c1[N+](=O)[O-]
InChIInChI=1S/C18H23BrN4O2/c1-4-6-11-22(5-2)16-12-13(3)20-18(17(16)23(24)25)21-15-10-8-7-9-14(15)19/h7-10,12H,4-6,11H2,1-3H3,(H,20,21)
InChIKeyLXTQSRNCRIRRRQ-UHFFFAOYSA-N
MW407.31 g/mol
LogP5.43
Rot. Bonds8

About 2-N-(2-bromophenyl)-4-N-butyl-4-N-ethyl-6-methyl-3-nitropyridine-2,4-diamine

2-N-(2-bromophenyl)-4-N-butyl-4-N-ethyl-6-methyl-3-nitropyridine-2,4-diamine (PubChem CID 11338740) has the molecular formula C18H23BrN4O2 and a molecular weight of 407.31 g/mol. Its IUPAC name is 2-N-(2-bromophenyl)-4-N-butyl-4-N-ethyl-6-methyl-3-nitropyridine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-bromophenyl)-4-N-butyl-4-N-ethyl-6-methyl-3-nitropyridine-2,4-diamine
PubChem CID11338740
Molecular FormulaC18H23BrN4O2
Molecular Weight407.31 g/mol
Exact Mass406.10
IUPAC Name2-N-(2-bromophenyl)-4-N-butyl-4-N-ethyl-6-methyl-3-nitropyridine-2,4-diamine
SMILESCCCCN(CC)c1cc(C)nc(Nc2ccccc2Br)c1[N+](=O)[O-]
InChIInChI=1S/C18H23BrN4O2/c1-4-6-11-22(5-2)16-12-13(3)20-18(17(16)23(24)25)21-15-10-8-7-9-14(15)19/h7-10,12H,4-6,11H2,1-3H3,(H,20,21)
InChIKeyLXTQSRNCRIRRRQ-UHFFFAOYSA-N
XLogP5.43
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.31
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-N-butyl-4-N-ethyl-2-N-(4-methoxy-2-methylphenyl)-6-methyl-3-nitropyridine-2,4-diamine
CID 11440195
4-N-butyl-4-N-ethyl-6-methyl-2-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-3-nitropyridine-2,4-diamine
CID 10525974
3-N-butyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 80754193
6-N-(2-bromophenyl)-4-N-(2,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23485710
4-N-(2-bromophenyl)-6-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482676
ethyl 2-[[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-(6-methoxy-2-methyl-3-pyridinyl)amino]acetate
CID 11385618
6-N-(2-bromophenyl)-4-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480397
N-(2-bromophenyl)-6-chloro-5-nitropyrimidin-4-amine
CID 23477333
6-N-(2-bromophenyl)-4-N,4-N-diethyl-2-methylpyrimidine-4,6-diamine
CID 112875723
3-N,3-N-diethyl-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80767484
4,6-dimethyl-3-nitro-N-pentylpyridin-2-amine
CID 57151190
4-N-(2-bromophenyl)-6-N-(4-bromophenyl)-5-nitropyrimidine-4,6-diamine
CID 22532146

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-bromophenyl)-4-N-butyl-4-N-ethyl-6-methyl-3-nitropyridine-2,4-diamine?
The IUPAC name of 2-N-(2-bromophenyl)-4-N-butyl-4-N-ethyl-6-methyl-3-nitropyridine-2,4-diamine (CID 11338740) is 2-N-(2-bromophenyl)-4-N-butyl-4-N-ethyl-6-methyl-3-nitropyridine-2,4-diamine.
What is the SMILES notation for 2-N-(2-bromophenyl)-4-N-butyl-4-N-ethyl-6-methyl-3-nitropyridine-2,4-diamine?
The canonical SMILES for 2-N-(2-bromophenyl)-4-N-butyl-4-N-ethyl-6-methyl-3-nitropyridine-2,4-diamine is CCCCN(CC)c1cc(C)nc(Nc2ccccc2Br)c1[N+](=O)[O-].
What is the InChIKey of 2-N-(2-bromophenyl)-4-N-butyl-4-N-ethyl-6-methyl-3-nitropyridine-2,4-diamine?
The InChIKey is LXTQSRNCRIRRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4O2/c1-4-6-11-22(5-2)16-12-13(3)20-18(17(16)23(24)25)21-15-10-8-7-9-14(15)19/h7-10,12H,4-6,11H2,1-3H3,(H,20,21).
What are the key properties of 2-N-(2-bromophenyl)-4-N-butyl-4-N-ethyl-6-methyl-3-nitropyridine-2,4-diamine?
2-N-(2-bromophenyl)-4-N-butyl-4-N-ethyl-6-methyl-3-nitropyridine-2,4-diamine has a molecular weight of 407.31 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-bromophenyl)-4-N-butyl-4-N-ethyl-6-methyl-3-nitropyridine-2,4-diamine is sourced from PubChem (CID 11338740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).