3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate

C29H32N6O4 — CID 162205619

IUPAC3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(C)cc2)cnc1N(C)C.Cc1ccc(-c2cnc(N(C)C)c(C(=O)O)n2)cc1
InChIInChI=1S/C15H17N3O2.C14H15N3O2/c1-10-5-7-11(8-6-10)12-9-16-14(18(2)3)13(17-12)15(19)20-4;1-9-4-6-10(7-5-9)11-8-15-13(17(2)3)12(16-11)14(18)19/h5-9H,1-4H3;4-8H,1-3H3,(H,18,19)
InChIKeyZSDNDZMSGUYDIA-UHFFFAOYSA-N
MW528.61 g/mol
LogP4.52
Rot. Bonds6

About 3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate

3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate (PubChem CID 162205619) has the molecular formula C29H32N6O4 and a molecular weight of 528.61 g/mol. Its IUPAC name is 3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate.

Molecular Properties

Compound Name3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate
PubChem CID162205619
Molecular FormulaC29H32N6O4
Molecular Weight528.61 g/mol
Exact Mass528.25
IUPAC Name3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(C)cc2)cnc1N(C)C.Cc1ccc(-c2cnc(N(C)C)c(C(=O)O)n2)cc1
InChIInChI=1S/C15H17N3O2.C14H15N3O2/c1-10-5-7-11(8-6-10)12-9-16-14(18(2)3)13(17-12)15(19)20-4;1-9-4-6-10(7-5-9)11-8-15-13(17(2)3)12(16-11)14(18)19/h5-9H,1-4H3;4-8H,1-3H3,(H,18,19)
InChIKeyZSDNDZMSGUYDIA-UHFFFAOYSA-N
XLogP4.52
TPSA121.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate?
The IUPAC name of 3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate (CID 162205619) is 3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate.
What is the SMILES notation for 3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate?
The canonical SMILES for 3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate is COC(=O)c1nc(-c2ccc(C)cc2)cnc1N(C)C.Cc1ccc(-c2cnc(N(C)C)c(C(=O)O)n2)cc1.
What is the InChIKey of 3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate?
The InChIKey is ZSDNDZMSGUYDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2.C14H15N3O2/c1-10-5-7-11(8-6-10)12-9-16-14(18(2)3)13(17-12)15(19)20-4;1-9-4-6-10(7-5-9)11-8-15-13(17(2)3)12(16-11)14(18)19/h5-9H,1-4H3;4-8H,1-3H3,(H,18,19).
What are the key properties of 3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate?
3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate has a molecular weight of 528.61 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate is sourced from PubChem (CID 162205619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).