2-butyl-5-methyl-3-[(3-nitrophenyl)methyl]imidazo[4,5-b]pyridin-6-amine

C18H21N5O2 — CID 3212391

IUPAC2-butyl-5-methyl-3-[(3-nitrophenyl)methyl]imidazo[4,5-b]pyridin-6-amine
SMILESCCCCc1nc2cc(N)c(C)nc2n1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H21N5O2/c1-3-4-8-17-21-16-10-15(19)12(2)20-18(16)22(17)11-13-6-5-7-14(9-13)23(24)25/h5-7,9-10H,3-4,8,11,19H2,1-2H3
InChIKeyJRNDMXGPEAFCLQ-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.62
Rot. Bonds6

About 2-butyl-5-methyl-3-[(3-nitrophenyl)methyl]imidazo[4,5-b]pyridin-6-amine

2-butyl-5-methyl-3-[(3-nitrophenyl)methyl]imidazo[4,5-b]pyridin-6-amine (PubChem CID 3212391) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-butyl-5-methyl-3-[(3-nitrophenyl)methyl]imidazo[4,5-b]pyridin-6-amine.

Molecular Properties

Compound Name2-butyl-5-methyl-3-[(3-nitrophenyl)methyl]imidazo[4,5-b]pyridin-6-amine
PubChem CID3212391
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name2-butyl-5-methyl-3-[(3-nitrophenyl)methyl]imidazo[4,5-b]pyridin-6-amine
SMILESCCCCc1nc2cc(N)c(C)nc2n1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H21N5O2/c1-3-4-8-17-21-16-10-15(19)12(2)20-18(16)22(17)11-13-6-5-7-14(9-13)23(24)25/h5-7,9-10H,3-4,8,11,19H2,1-2H3
InChIKeyJRNDMXGPEAFCLQ-UHFFFAOYSA-N
XLogP3.62
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.62
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-methyl-3-[(3-nitrophenyl)methyl]imidazo[4,5-b]pyridin-6-amine?
The IUPAC name of 2-butyl-5-methyl-3-[(3-nitrophenyl)methyl]imidazo[4,5-b]pyridin-6-amine (CID 3212391) is 2-butyl-5-methyl-3-[(3-nitrophenyl)methyl]imidazo[4,5-b]pyridin-6-amine.
What is the SMILES notation for 2-butyl-5-methyl-3-[(3-nitrophenyl)methyl]imidazo[4,5-b]pyridin-6-amine?
The canonical SMILES for 2-butyl-5-methyl-3-[(3-nitrophenyl)methyl]imidazo[4,5-b]pyridin-6-amine is CCCCc1nc2cc(N)c(C)nc2n1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-butyl-5-methyl-3-[(3-nitrophenyl)methyl]imidazo[4,5-b]pyridin-6-amine?
The InChIKey is JRNDMXGPEAFCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-3-4-8-17-21-16-10-15(19)12(2)20-18(16)22(17)11-13-6-5-7-14(9-13)23(24)25/h5-7,9-10H,3-4,8,11,19H2,1-2H3.
What are the key properties of 2-butyl-5-methyl-3-[(3-nitrophenyl)methyl]imidazo[4,5-b]pyridin-6-amine?
2-butyl-5-methyl-3-[(3-nitrophenyl)methyl]imidazo[4,5-b]pyridin-6-amine has a molecular weight of 339.40 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-methyl-3-[(3-nitrophenyl)methyl]imidazo[4,5-b]pyridin-6-amine is sourced from PubChem (CID 3212391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).