6-[(6-chloropyrazin-2-yl)amino]-4,4-dimethylhexanoic acid

C12H18ClN3O2 — CID 114335451

IUPAC6-[(6-chloropyrazin-2-yl)amino]-4,4-dimethylhexanoic acid
SMILESCC(C)(CCNc1cncc(Cl)n1)CCC(=O)O
InChIInChI=1S/C12H18ClN3O2/c1-12(2,4-3-11(17)18)5-6-15-10-8-14-7-9(13)16-10/h7-8H,3-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyHCIDWAQCJBNYQN-UHFFFAOYSA-N
MW271.75 g/mol
LogP2.82
Rot. Bonds7

About 6-[(6-chloropyrazin-2-yl)amino]-4,4-dimethylhexanoic acid

6-[(6-chloropyrazin-2-yl)amino]-4,4-dimethylhexanoic acid (PubChem CID 114335451) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is 6-[(6-chloropyrazin-2-yl)amino]-4,4-dimethylhexanoic acid.

Molecular Properties

Compound Name6-[(6-chloropyrazin-2-yl)amino]-4,4-dimethylhexanoic acid
PubChem CID114335451
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name6-[(6-chloropyrazin-2-yl)amino]-4,4-dimethylhexanoic acid
SMILESCC(C)(CCNc1cncc(Cl)n1)CCC(=O)O
InChIInChI=1S/C12H18ClN3O2/c1-12(2,4-3-11(17)18)5-6-15-10-8-14-7-9(13)16-10/h7-8H,3-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyHCIDWAQCJBNYQN-UHFFFAOYSA-N
XLogP2.82
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(6-chloropyrazin-2-yl)amino]-4,4-dimethylhexanoic acid?
The IUPAC name of 6-[(6-chloropyrazin-2-yl)amino]-4,4-dimethylhexanoic acid (CID 114335451) is 6-[(6-chloropyrazin-2-yl)amino]-4,4-dimethylhexanoic acid.
What is the SMILES notation for 6-[(6-chloropyrazin-2-yl)amino]-4,4-dimethylhexanoic acid?
The canonical SMILES for 6-[(6-chloropyrazin-2-yl)amino]-4,4-dimethylhexanoic acid is CC(C)(CCNc1cncc(Cl)n1)CCC(=O)O.
What is the InChIKey of 6-[(6-chloropyrazin-2-yl)amino]-4,4-dimethylhexanoic acid?
The InChIKey is HCIDWAQCJBNYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-12(2,4-3-11(17)18)5-6-15-10-8-14-7-9(13)16-10/h7-8H,3-6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 6-[(6-chloropyrazin-2-yl)amino]-4,4-dimethylhexanoic acid?
6-[(6-chloropyrazin-2-yl)amino]-4,4-dimethylhexanoic acid has a molecular weight of 271.75 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-chloropyrazin-2-yl)amino]-4,4-dimethylhexanoic acid is sourced from PubChem (CID 114335451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).