4-N-butyl-4-N-ethyl-6-methyl-2-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-3-nitropyridine-2,4-diamine

C22H32N4O2S — CID 10525974

IUPAC4-N-butyl-4-N-ethyl-6-methyl-2-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-3-nitropyridine-2,4-diamine
SMILESCCCCN(CC)c1cc(C)nc(Nc2ccc(C(C)C)cc2SC)c1[N+](=O)[O-]
InChIInChI=1S/C22H32N4O2S/c1-7-9-12-25(8-2)19-13-16(5)23-22(21(19)26(27)28)24-18-11-10-17(15(3)4)14-20(18)29-6/h10-11,13-15H,7-9,12H2,1-6H3,(H,23,24)
InChIKeyBJFGYUMOLPRLEN-UHFFFAOYSA-N
MW416.59 g/mol
LogP6.51
Rot. Bonds10

About 4-N-butyl-4-N-ethyl-6-methyl-2-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-3-nitropyridine-2,4-diamine

4-N-butyl-4-N-ethyl-6-methyl-2-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-3-nitropyridine-2,4-diamine (PubChem CID 10525974) has the molecular formula C22H32N4O2S and a molecular weight of 416.59 g/mol. Its IUPAC name is 4-N-butyl-4-N-ethyl-6-methyl-2-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-3-nitropyridine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-4-N-ethyl-6-methyl-2-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-3-nitropyridine-2,4-diamine
PubChem CID10525974
Molecular FormulaC22H32N4O2S
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC Name4-N-butyl-4-N-ethyl-6-methyl-2-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-3-nitropyridine-2,4-diamine
SMILESCCCCN(CC)c1cc(C)nc(Nc2ccc(C(C)C)cc2SC)c1[N+](=O)[O-]
InChIInChI=1S/C22H32N4O2S/c1-7-9-12-25(8-2)19-13-16(5)23-22(21(19)26(27)28)24-18-11-10-17(15(3)4)14-20(18)29-6/h10-11,13-15H,7-9,12H2,1-6H3,(H,23,24)
InChIKeyBJFGYUMOLPRLEN-UHFFFAOYSA-N
XLogP6.51
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.59
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-N-butyl-4-N-ethyl-6-methyl-2-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-3-nitropyridine-2,4-diamine with MolForge

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Related Compounds

2-N-(2-bromophenyl)-4-N-butyl-4-N-ethyl-6-methyl-3-nitropyridine-2,4-diamine
CID 11338740
4-N-butyl-4-N-ethyl-2-N-(4-methoxy-2-methylphenyl)-6-methyl-3-nitropyridine-2,4-diamine
CID 11440195
4-N,4-N-bis(2-methoxyethyl)-2-methyl-6-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-5-nitropyrimidine-4,6-diamine
CID 10671220
2-methylsulfanyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-4-propan-2-ylaniline
CID 172539577
6-N-(2-bromo-4-propan-2-ylphenyl)-4-N-butyl-4-N-ethyl-5-ethylsulfanyl-2-methylpyrimidine-4,6-diamine
CID 90670812
6-methyl-5-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 69455415
3-N-butyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 80754193
N-ethyl-4,6-dimethyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)pyrimidin-2-amine
CID 67759023
6-N-(2-bromo-4-propan-2-ylphenyl)-4-N,4-N-diethyl-2-methyl-5-methylsulfanylpyrimidine-4,6-diamine
CID 90670804
ethyl 2-[[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-(6-methoxy-2-methyl-3-pyridinyl)amino]acetate
CID 11385618
N-butyl-N-ethyl-5-methyl-3-(2-methylsulfonyl-4-propan-2-ylphenyl)triazolo[4,5-b]pyridin-7-amine
CID 10622505
4,6-dimethyl-3-nitro-N-pentylpyridin-2-amine
CID 57151190

Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-4-N-ethyl-6-methyl-2-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-3-nitropyridine-2,4-diamine?
The IUPAC name of 4-N-butyl-4-N-ethyl-6-methyl-2-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-3-nitropyridine-2,4-diamine (CID 10525974) is 4-N-butyl-4-N-ethyl-6-methyl-2-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-3-nitropyridine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-4-N-ethyl-6-methyl-2-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-3-nitropyridine-2,4-diamine?
The canonical SMILES for 4-N-butyl-4-N-ethyl-6-methyl-2-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-3-nitropyridine-2,4-diamine is CCCCN(CC)c1cc(C)nc(Nc2ccc(C(C)C)cc2SC)c1[N+](=O)[O-].
What is the InChIKey of 4-N-butyl-4-N-ethyl-6-methyl-2-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-3-nitropyridine-2,4-diamine?
The InChIKey is BJFGYUMOLPRLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2S/c1-7-9-12-25(8-2)19-13-16(5)23-22(21(19)26(27)28)24-18-11-10-17(15(3)4)14-20(18)29-6/h10-11,13-15H,7-9,12H2,1-6H3,(H,23,24).
What are the key properties of 4-N-butyl-4-N-ethyl-6-methyl-2-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-3-nitropyridine-2,4-diamine?
4-N-butyl-4-N-ethyl-6-methyl-2-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-3-nitropyridine-2,4-diamine has a molecular weight of 416.59 g/mol, XLogP of 6.51, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-4-N-ethyl-6-methyl-2-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-3-nitropyridine-2,4-diamine is sourced from PubChem (CID 10525974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).