5-[(2-methyl-4-propoxyphenyl)methylamino]pyrazine-2-carboxylic acid

C16H19N3O3 — CID 122056302

IUPAC5-[(2-methyl-4-propoxyphenyl)methylamino]pyrazine-2-carboxylic acid
SMILESCCCOc1ccc(CNc2cnc(C(=O)O)cn2)c(C)c1
InChIInChI=1S/C16H19N3O3/c1-3-6-22-13-5-4-12(11(2)7-13)8-18-15-10-17-14(9-19-15)16(20)21/h4-5,7,9-10H,3,6,8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyKGKQWBFWZSZRHG-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.88
Rot. Bonds7

About 5-[(2-methyl-4-propoxyphenyl)methylamino]pyrazine-2-carboxylic acid

5-[(2-methyl-4-propoxyphenyl)methylamino]pyrazine-2-carboxylic acid (PubChem CID 122056302) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 5-[(2-methyl-4-propoxyphenyl)methylamino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-methyl-4-propoxyphenyl)methylamino]pyrazine-2-carboxylic acid
PubChem CID122056302
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name5-[(2-methyl-4-propoxyphenyl)methylamino]pyrazine-2-carboxylic acid
SMILESCCCOc1ccc(CNc2cnc(C(=O)O)cn2)c(C)c1
InChIInChI=1S/C16H19N3O3/c1-3-6-22-13-5-4-12(11(2)7-13)8-18-15-10-17-14(9-19-15)16(20)21/h4-5,7,9-10H,3,6,8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyKGKQWBFWZSZRHG-UHFFFAOYSA-N
XLogP2.88
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2-methyl-4-propoxyphenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 120685180
5-[1-(4-propoxyphenyl)ethylamino]pyrazine-2-carboxylic acid
CID 122053445
N-methyl-1-(2-methyl-4-propoxyphenyl)methanamine
CID 82553666
(3S)-3-hydroxy-N-[(2-methyl-4-propoxyphenyl)methyl]-3-phenylpropanamide
CID 124841397
methyl 3-(2-methyl-4-propoxyphenyl)propanoate
CID 82553676
2-methyl-4-propoxybenzoyl chloride
CID 82631959
5-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methylamino]pyrazine-2-carboxylic acid
CID 122053124
(2-methyl-4-propoxyphenyl)carbamic acid
CID 118108315
N-[(2,4-dimethylphenyl)methyl]-4-propoxyaniline
CID 63476952
2-amino-5-propoxybenzoic acid
CID 12719187
5-[2-(3-methylphenoxy)propylamino]pyrazine-2-carboxylic acid
CID 122048078
1-(2-methyl-4-propoxyphenyl)heptan-4-one
CID 83936884

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methyl-4-propoxyphenyl)methylamino]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[(2-methyl-4-propoxyphenyl)methylamino]pyrazine-2-carboxylic acid (CID 122056302) is 5-[(2-methyl-4-propoxyphenyl)methylamino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[(2-methyl-4-propoxyphenyl)methylamino]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[(2-methyl-4-propoxyphenyl)methylamino]pyrazine-2-carboxylic acid is CCCOc1ccc(CNc2cnc(C(=O)O)cn2)c(C)c1.
What is the InChIKey of 5-[(2-methyl-4-propoxyphenyl)methylamino]pyrazine-2-carboxylic acid?
The InChIKey is KGKQWBFWZSZRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-3-6-22-13-5-4-12(11(2)7-13)8-18-15-10-17-14(9-19-15)16(20)21/h4-5,7,9-10H,3,6,8H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 5-[(2-methyl-4-propoxyphenyl)methylamino]pyrazine-2-carboxylic acid?
5-[(2-methyl-4-propoxyphenyl)methylamino]pyrazine-2-carboxylic acid has a molecular weight of 301.35 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methyl-4-propoxyphenyl)methylamino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 122056302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).