2-[6-methyl-3-(2-methylbutylamino)-2-oxopyrazin-1-yl]acetic acid

C12H19N3O3 — CID 57067938

IUPAC2-[6-methyl-3-(2-methylbutylamino)-2-oxopyrazin-1-yl]acetic acid
SMILESCCC(C)CNc1ncc(C)n(CC(=O)O)c1=O
InChIInChI=1S/C12H19N3O3/c1-4-8(2)5-13-11-12(18)15(7-10(16)17)9(3)6-14-11/h6,8H,4-5,7H2,1-3H3,(H,13,14)(H,16,17)
InChIKeyYXANVZIPNFUOSW-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.09
Rot. Bonds6

About 2-[6-methyl-3-(2-methylbutylamino)-2-oxopyrazin-1-yl]acetic acid

2-[6-methyl-3-(2-methylbutylamino)-2-oxopyrazin-1-yl]acetic acid (PubChem CID 57067938) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[6-methyl-3-(2-methylbutylamino)-2-oxopyrazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-methyl-3-(2-methylbutylamino)-2-oxopyrazin-1-yl]acetic acid
PubChem CID57067938
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name2-[6-methyl-3-(2-methylbutylamino)-2-oxopyrazin-1-yl]acetic acid
SMILESCCC(C)CNc1ncc(C)n(CC(=O)O)c1=O
InChIInChI=1S/C12H19N3O3/c1-4-8(2)5-13-11-12(18)15(7-10(16)17)9(3)6-14-11/h6,8H,4-5,7H2,1-3H3,(H,13,14)(H,16,17)
InChIKeyYXANVZIPNFUOSW-UHFFFAOYSA-N
XLogP1.09
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-3-(2-methylbutylamino)-2-oxopyrazin-1-yl]acetic acid?
The IUPAC name of 2-[6-methyl-3-(2-methylbutylamino)-2-oxopyrazin-1-yl]acetic acid (CID 57067938) is 2-[6-methyl-3-(2-methylbutylamino)-2-oxopyrazin-1-yl]acetic acid.
What is the SMILES notation for 2-[6-methyl-3-(2-methylbutylamino)-2-oxopyrazin-1-yl]acetic acid?
The canonical SMILES for 2-[6-methyl-3-(2-methylbutylamino)-2-oxopyrazin-1-yl]acetic acid is CCC(C)CNc1ncc(C)n(CC(=O)O)c1=O.
What is the InChIKey of 2-[6-methyl-3-(2-methylbutylamino)-2-oxopyrazin-1-yl]acetic acid?
The InChIKey is YXANVZIPNFUOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-4-8(2)5-13-11-12(18)15(7-10(16)17)9(3)6-14-11/h6,8H,4-5,7H2,1-3H3,(H,13,14)(H,16,17).
What are the key properties of 2-[6-methyl-3-(2-methylbutylamino)-2-oxopyrazin-1-yl]acetic acid?
2-[6-methyl-3-(2-methylbutylamino)-2-oxopyrazin-1-yl]acetic acid has a molecular weight of 253.30 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-3-(2-methylbutylamino)-2-oxopyrazin-1-yl]acetic acid is sourced from PubChem (CID 57067938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).