3-[(2-acetyl-4,5-dimethoxyphenyl)carbamoyl]pyrazine-2-carboxylic acid

C16H15N3O6 — CID 39350763

IUPAC3-[(2-acetyl-4,5-dimethoxyphenyl)carbamoyl]pyrazine-2-carboxylic acid
SMILESCOc1cc(NC(=O)c2nccnc2C(=O)O)c(C(C)=O)cc1OC
InChIInChI=1S/C16H15N3O6/c1-8(20)9-6-11(24-2)12(25-3)7-10(9)19-15(21)13-14(16(22)23)18-5-4-17-13/h4-7H,1-3H3,(H,19,21)(H,22,23)
InChIKeyOCEIZFBIUUUKPR-UHFFFAOYSA-N
MW345.31 g/mol
LogP1.65
Rot. Bonds6

About 3-[(2-acetyl-4,5-dimethoxyphenyl)carbamoyl]pyrazine-2-carboxylic acid

3-[(2-acetyl-4,5-dimethoxyphenyl)carbamoyl]pyrazine-2-carboxylic acid (PubChem CID 39350763) has the molecular formula C16H15N3O6 and a molecular weight of 345.31 g/mol. Its IUPAC name is 3-[(2-acetyl-4,5-dimethoxyphenyl)carbamoyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-acetyl-4,5-dimethoxyphenyl)carbamoyl]pyrazine-2-carboxylic acid
PubChem CID39350763
Molecular FormulaC16H15N3O6
Molecular Weight345.31 g/mol
Exact Mass345.10
IUPAC Name3-[(2-acetyl-4,5-dimethoxyphenyl)carbamoyl]pyrazine-2-carboxylic acid
SMILESCOc1cc(NC(=O)c2nccnc2C(=O)O)c(C(C)=O)cc1OC
InChIInChI=1S/C16H15N3O6/c1-8(20)9-6-11(24-2)12(25-3)7-10(9)19-15(21)13-14(16(22)23)18-5-4-17-13/h4-7H,1-3H3,(H,19,21)(H,22,23)
InChIKeyOCEIZFBIUUUKPR-UHFFFAOYSA-N
XLogP1.65
TPSA127.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 2811778
3-[(2,5-dimethoxyphenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 20866752
3-[[2,5-bis(methoxycarbonyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid
CID 39315015
4,5-dimethoxy-2-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid
CID 63648089
N-(2-acetyl-4,5-dimethoxyphenyl)-2-methylpropanamide
CID 70092647
3-[(3-methoxyphenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 20866755
2-[(3,4-dichlorobenzoyl)amino]-4,5-dimethoxybenzoic acid
CID 16776960
2-[[2-(2-carboxyphenyl)benzoyl]amino]-4,5-dimethoxybenzoic acid
CID 17341130
4,5-dimethoxy-2-[(3,4,5-triethoxybenzoyl)amino]benzoic acid
CID 16774874
2-[(2-fluorobenzoyl)amino]-4,5-dimethoxybenzoic acid
CID 707198
3-[(5-carboxy-2-methylphenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 53271000
3-[(2-methoxybenzoyl)amino]pyridine-2-carboxylic acid
CID 104740315

Frequently Asked Questions

What is the IUPAC name of 3-[(2-acetyl-4,5-dimethoxyphenyl)carbamoyl]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[(2-acetyl-4,5-dimethoxyphenyl)carbamoyl]pyrazine-2-carboxylic acid (CID 39350763) is 3-[(2-acetyl-4,5-dimethoxyphenyl)carbamoyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[(2-acetyl-4,5-dimethoxyphenyl)carbamoyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[(2-acetyl-4,5-dimethoxyphenyl)carbamoyl]pyrazine-2-carboxylic acid is COc1cc(NC(=O)c2nccnc2C(=O)O)c(C(C)=O)cc1OC.
What is the InChIKey of 3-[(2-acetyl-4,5-dimethoxyphenyl)carbamoyl]pyrazine-2-carboxylic acid?
The InChIKey is OCEIZFBIUUUKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O6/c1-8(20)9-6-11(24-2)12(25-3)7-10(9)19-15(21)13-14(16(22)23)18-5-4-17-13/h4-7H,1-3H3,(H,19,21)(H,22,23).
What are the key properties of 3-[(2-acetyl-4,5-dimethoxyphenyl)carbamoyl]pyrazine-2-carboxylic acid?
3-[(2-acetyl-4,5-dimethoxyphenyl)carbamoyl]pyrazine-2-carboxylic acid has a molecular weight of 345.31 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-acetyl-4,5-dimethoxyphenyl)carbamoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 39350763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).