2-chloro-6-(2,5-dimethylpyrrol-1-yl)pyrazine;6-chloropyrazin-2-amine;hexane-2,5-dione;methane

C21H28Cl2N6O2 — CID 159880954

IUPAC2-chloro-6-(2,5-dimethylpyrrol-1-yl)pyrazine;6-chloropyrazin-2-amine;hexane-2,5-dione;methane
SMILESC.CC(=O)CCC(C)=O.Cc1ccc(C)n1-c1cncc(Cl)n1.Nc1cncc(Cl)n1
InChIInChI=1S/C10H10ClN3.C6H10O2.C4H4ClN3.CH4/c1-7-3-4-8(2)14(7)10-6-12-5-9(11)13-10;1-5(7)3-4-6(2)8;5-3-1-7-2-4(6)8-3;/h3-6H,1-2H3;3-4H2,1-2H3;1-2H,(H2,6,8);1H4
InChIKeyNTNCIBUGFBPVHN-UHFFFAOYSA-N
MW467.40 g/mol
LogP4.83
Rot. Bonds4

About 2-chloro-6-(2,5-dimethylpyrrol-1-yl)pyrazine;6-chloropyrazin-2-amine;hexane-2,5-dione;methane

2-chloro-6-(2,5-dimethylpyrrol-1-yl)pyrazine;6-chloropyrazin-2-amine;hexane-2,5-dione;methane (PubChem CID 159880954) has the molecular formula C21H28Cl2N6O2 and a molecular weight of 467.40 g/mol. Its IUPAC name is 2-chloro-6-(2,5-dimethylpyrrol-1-yl)pyrazine;6-chloropyrazin-2-amine;hexane-2,5-dione;methane.

Molecular Properties

Compound Name2-chloro-6-(2,5-dimethylpyrrol-1-yl)pyrazine;6-chloropyrazin-2-amine;hexane-2,5-dione;methane
PubChem CID159880954
Molecular FormulaC21H28Cl2N6O2
Molecular Weight467.40 g/mol
Exact Mass466.17
IUPAC Name2-chloro-6-(2,5-dimethylpyrrol-1-yl)pyrazine;6-chloropyrazin-2-amine;hexane-2,5-dione;methane
SMILESC.CC(=O)CCC(C)=O.Cc1ccc(C)n1-c1cncc(Cl)n1.Nc1cncc(Cl)n1
InChIInChI=1S/C10H10ClN3.C6H10O2.C4H4ClN3.CH4/c1-7-3-4-8(2)14(7)10-6-12-5-9(11)13-10;1-5(7)3-4-6(2)8;5-3-1-7-2-4(6)8-3;/h3-6H,1-2H3;3-4H2,1-2H3;1-2H,(H2,6,8);1H4
InChIKeyNTNCIBUGFBPVHN-UHFFFAOYSA-N
XLogP4.83
TPSA116.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(2,5-dimethylpyrrol-1-yl)pyrazine;6-chloropyrazin-2-amine;hexane-2,5-dione;methane?
The IUPAC name of 2-chloro-6-(2,5-dimethylpyrrol-1-yl)pyrazine;6-chloropyrazin-2-amine;hexane-2,5-dione;methane (CID 159880954) is 2-chloro-6-(2,5-dimethylpyrrol-1-yl)pyrazine;6-chloropyrazin-2-amine;hexane-2,5-dione;methane.
What is the SMILES notation for 2-chloro-6-(2,5-dimethylpyrrol-1-yl)pyrazine;6-chloropyrazin-2-amine;hexane-2,5-dione;methane?
The canonical SMILES for 2-chloro-6-(2,5-dimethylpyrrol-1-yl)pyrazine;6-chloropyrazin-2-amine;hexane-2,5-dione;methane is C.CC(=O)CCC(C)=O.Cc1ccc(C)n1-c1cncc(Cl)n1.Nc1cncc(Cl)n1.
What is the InChIKey of 2-chloro-6-(2,5-dimethylpyrrol-1-yl)pyrazine;6-chloropyrazin-2-amine;hexane-2,5-dione;methane?
The InChIKey is NTNCIBUGFBPVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3.C6H10O2.C4H4ClN3.CH4/c1-7-3-4-8(2)14(7)10-6-12-5-9(11)13-10;1-5(7)3-4-6(2)8;5-3-1-7-2-4(6)8-3;/h3-6H,1-2H3;3-4H2,1-2H3;1-2H,(H2,6,8);1H4.
What are the key properties of 2-chloro-6-(2,5-dimethylpyrrol-1-yl)pyrazine;6-chloropyrazin-2-amine;hexane-2,5-dione;methane?
2-chloro-6-(2,5-dimethylpyrrol-1-yl)pyrazine;6-chloropyrazin-2-amine;hexane-2,5-dione;methane has a molecular weight of 467.40 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(2,5-dimethylpyrrol-1-yl)pyrazine;6-chloropyrazin-2-amine;hexane-2,5-dione;methane is sourced from PubChem (CID 159880954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).