2-N-(4-tert-butylphenyl)-5-isocyano-3-N-(2-methylphenyl)pyridine-2,3-diamine

C23H24N4 — CID 140794388

IUPAC2-N-(4-tert-butylphenyl)-5-isocyano-3-N-(2-methylphenyl)pyridine-2,3-diamine
SMILES[C-]#[N+]c1cnc(Nc2ccc(C(C)(C)C)cc2)c(Nc2ccccc2C)c1
InChIInChI=1S/C23H24N4/c1-16-8-6-7-9-20(16)27-21-14-19(24-5)15-25-22(21)26-18-12-10-17(11-13-18)23(2,3)4/h6-15,27H,1-4H3,(H,25,26)
InChIKeyYEIRALYHLCPSFD-UHFFFAOYSA-N
MW356.47 g/mol
LogP6.73
Rot. Bonds4

About 2-N-(4-tert-butylphenyl)-5-isocyano-3-N-(2-methylphenyl)pyridine-2,3-diamine

2-N-(4-tert-butylphenyl)-5-isocyano-3-N-(2-methylphenyl)pyridine-2,3-diamine (PubChem CID 140794388) has the molecular formula C23H24N4 and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-N-(4-tert-butylphenyl)-5-isocyano-3-N-(2-methylphenyl)pyridine-2,3-diamine.

Molecular Properties

Compound Name2-N-(4-tert-butylphenyl)-5-isocyano-3-N-(2-methylphenyl)pyridine-2,3-diamine
PubChem CID140794388
Molecular FormulaC23H24N4
Molecular Weight356.47 g/mol
Exact Mass356.20
IUPAC Name2-N-(4-tert-butylphenyl)-5-isocyano-3-N-(2-methylphenyl)pyridine-2,3-diamine
SMILES[C-]#[N+]c1cnc(Nc2ccc(C(C)(C)C)cc2)c(Nc2ccccc2C)c1
InChIInChI=1S/C23H24N4/c1-16-8-6-7-9-20(16)27-21-14-19(24-5)15-25-22(21)26-18-12-10-17(11-13-18)23(2,3)4/h6-15,27H,1-4H3,(H,25,26)
InChIKeyYEIRALYHLCPSFD-UHFFFAOYSA-N
XLogP6.73
TPSA41.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.47
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-N-(4-tert-butylphenyl)-3-methylpyridine-2,5-diamine
CID 55187303
2-(4-tert-butylanilino)-N-(2-methylphenyl)pyrimidine-5-carboxamide
CID 109265301
1-(4-tert-butylphenyl)-3-(2-methylphenyl)urea
CID 58646099
5-bromo-3-methyl-N-(2-methylphenyl)pyridin-2-amine
CID 53410205
N-(4-tert-butylphenyl)-N'-(2-methylphenyl)propanediamide
CID 108952923
N-(4-tert-butylphenyl)-3,5-dinitropyridin-2-amine
CID 87349158
1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-5-phenylbenzene-1,3-diamine
CID 155425008
4-tert-butyl-N-(4-tert-butylphenyl)-2,6-dimethylaniline
CID 146643062
N-(4-tert-butylphenyl)quinazolin-4-amine
CID 11323396
7-bromo-N-(4-tert-butylphenyl)pyrido[3,2-d]pyrimidin-4-amine
CID 23537132
N,2-bis(4-tert-butylphenyl)aniline
CID 176593215
4-N-(3,5-dimethylphenyl)-6-N-(2-methylphenyl)pyrimidine-4,5,6-triamine
CID 22540987

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-tert-butylphenyl)-5-isocyano-3-N-(2-methylphenyl)pyridine-2,3-diamine?
The IUPAC name of 2-N-(4-tert-butylphenyl)-5-isocyano-3-N-(2-methylphenyl)pyridine-2,3-diamine (CID 140794388) is 2-N-(4-tert-butylphenyl)-5-isocyano-3-N-(2-methylphenyl)pyridine-2,3-diamine.
What is the SMILES notation for 2-N-(4-tert-butylphenyl)-5-isocyano-3-N-(2-methylphenyl)pyridine-2,3-diamine?
The canonical SMILES for 2-N-(4-tert-butylphenyl)-5-isocyano-3-N-(2-methylphenyl)pyridine-2,3-diamine is [C-]#[N+]c1cnc(Nc2ccc(C(C)(C)C)cc2)c(Nc2ccccc2C)c1.
What is the InChIKey of 2-N-(4-tert-butylphenyl)-5-isocyano-3-N-(2-methylphenyl)pyridine-2,3-diamine?
The InChIKey is YEIRALYHLCPSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4/c1-16-8-6-7-9-20(16)27-21-14-19(24-5)15-25-22(21)26-18-12-10-17(11-13-18)23(2,3)4/h6-15,27H,1-4H3,(H,25,26).
What are the key properties of 2-N-(4-tert-butylphenyl)-5-isocyano-3-N-(2-methylphenyl)pyridine-2,3-diamine?
2-N-(4-tert-butylphenyl)-5-isocyano-3-N-(2-methylphenyl)pyridine-2,3-diamine has a molecular weight of 356.47 g/mol, XLogP of 6.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-tert-butylphenyl)-5-isocyano-3-N-(2-methylphenyl)pyridine-2,3-diamine is sourced from PubChem (CID 140794388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).