N-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]-2-methoxyacetamide

C11H16BrN3O2 — CID 90176651

IUPACN-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1cnc(Br)cc1NC(C)C
InChIInChI=1S/C11H16BrN3O2/c1-7(2)14-8-4-10(12)13-5-9(8)15-11(16)6-17-3/h4-5,7H,6H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyBCQOSAVFBJKHTQ-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.25
Rot. Bonds5

About N-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]-2-methoxyacetamide

N-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]-2-methoxyacetamide (PubChem CID 90176651) has the molecular formula C11H16BrN3O2 and a molecular weight of 302.17 g/mol. Its IUPAC name is N-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]-2-methoxyacetamide
PubChem CID90176651
Molecular FormulaC11H16BrN3O2
Molecular Weight302.17 g/mol
Exact Mass301.04
IUPAC NameN-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1cnc(Br)cc1NC(C)C
InChIInChI=1S/C11H16BrN3O2/c1-7(2)14-8-4-10(12)13-5-9(8)15-11(16)6-17-3/h4-5,7H,6H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyBCQOSAVFBJKHTQ-UHFFFAOYSA-N
XLogP2.25
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]-2-methoxyacetamide?
The IUPAC name of N-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]-2-methoxyacetamide (CID 90176651) is N-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]-2-methoxyacetamide.
What is the SMILES notation for N-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]-2-methoxyacetamide?
The canonical SMILES for N-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]-2-methoxyacetamide is COCC(=O)Nc1cnc(Br)cc1NC(C)C.
What is the InChIKey of N-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]-2-methoxyacetamide?
The InChIKey is BCQOSAVFBJKHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O2/c1-7(2)14-8-4-10(12)13-5-9(8)15-11(16)6-17-3/h4-5,7H,6H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of N-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]-2-methoxyacetamide?
N-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]-2-methoxyacetamide has a molecular weight of 302.17 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]-2-methoxyacetamide is sourced from PubChem (CID 90176651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).