5-bromo-3-[1-(2-chloro-3,6-difluorophenyl)-2-methylpropoxy]pyrazin-2-amine

C14H13BrClF2N3O — CID 21111481

IUPAC5-bromo-3-[1-(2-chloro-3,6-difluorophenyl)-2-methylpropoxy]pyrazin-2-amine
SMILESCC(C)C(Oc1nc(Br)cnc1N)c1c(F)ccc(F)c1Cl
InChIInChI=1S/C14H13BrClF2N3O/c1-6(2)12(10-7(17)3-4-8(18)11(10)16)22-14-13(19)20-5-9(15)21-14/h3-6,12H,1-2H3,(H2,19,20)
InChIKeyHAUQOLDXKSVCPC-UHFFFAOYSA-N
MW392.63 g/mol
LogP4.53
Rot. Bonds4

About 5-bromo-3-[1-(2-chloro-3,6-difluorophenyl)-2-methylpropoxy]pyrazin-2-amine

5-bromo-3-[1-(2-chloro-3,6-difluorophenyl)-2-methylpropoxy]pyrazin-2-amine (PubChem CID 21111481) has the molecular formula C14H13BrClF2N3O and a molecular weight of 392.63 g/mol. Its IUPAC name is 5-bromo-3-[1-(2-chloro-3,6-difluorophenyl)-2-methylpropoxy]pyrazin-2-amine.

Molecular Properties

Compound Name5-bromo-3-[1-(2-chloro-3,6-difluorophenyl)-2-methylpropoxy]pyrazin-2-amine
PubChem CID21111481
Molecular FormulaC14H13BrClF2N3O
Molecular Weight392.63 g/mol
Exact Mass390.99
IUPAC Name5-bromo-3-[1-(2-chloro-3,6-difluorophenyl)-2-methylpropoxy]pyrazin-2-amine
SMILESCC(C)C(Oc1nc(Br)cnc1N)c1c(F)ccc(F)c1Cl
InChIInChI=1S/C14H13BrClF2N3O/c1-6(2)12(10-7(17)3-4-8(18)11(10)16)22-14-13(19)20-5-9(15)21-14/h3-6,12H,1-2H3,(H2,19,20)
InChIKeyHAUQOLDXKSVCPC-UHFFFAOYSA-N
XLogP4.53
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.63
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[1-(2-chloro-3,6-difluorophenyl)-2-methylpropoxy]pyrazin-2-amine?
The IUPAC name of 5-bromo-3-[1-(2-chloro-3,6-difluorophenyl)-2-methylpropoxy]pyrazin-2-amine (CID 21111481) is 5-bromo-3-[1-(2-chloro-3,6-difluorophenyl)-2-methylpropoxy]pyrazin-2-amine.
What is the SMILES notation for 5-bromo-3-[1-(2-chloro-3,6-difluorophenyl)-2-methylpropoxy]pyrazin-2-amine?
The canonical SMILES for 5-bromo-3-[1-(2-chloro-3,6-difluorophenyl)-2-methylpropoxy]pyrazin-2-amine is CC(C)C(Oc1nc(Br)cnc1N)c1c(F)ccc(F)c1Cl.
What is the InChIKey of 5-bromo-3-[1-(2-chloro-3,6-difluorophenyl)-2-methylpropoxy]pyrazin-2-amine?
The InChIKey is HAUQOLDXKSVCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClF2N3O/c1-6(2)12(10-7(17)3-4-8(18)11(10)16)22-14-13(19)20-5-9(15)21-14/h3-6,12H,1-2H3,(H2,19,20).
What are the key properties of 5-bromo-3-[1-(2-chloro-3,6-difluorophenyl)-2-methylpropoxy]pyrazin-2-amine?
5-bromo-3-[1-(2-chloro-3,6-difluorophenyl)-2-methylpropoxy]pyrazin-2-amine has a molecular weight of 392.63 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[1-(2-chloro-3,6-difluorophenyl)-2-methylpropoxy]pyrazin-2-amine is sourced from PubChem (CID 21111481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).