5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]pyrazine-2-carboxylic acid

C15H16ClN3O4 — CID 122047842

IUPAC5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]pyrazine-2-carboxylic acid
SMILESCCOc1c(Cl)cc(CNc2cnc(C(=O)O)cn2)cc1OC
InChIInChI=1S/C15H16ClN3O4/c1-3-23-14-10(16)4-9(5-12(14)22-2)6-18-13-8-17-11(7-19-13)15(20)21/h4-5,7-8H,3,6H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyZOZBNCYVJAEWQT-UHFFFAOYSA-N
MW337.76 g/mol
LogP2.85
Rot. Bonds7

About 5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]pyrazine-2-carboxylic acid

5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]pyrazine-2-carboxylic acid (PubChem CID 122047842) has the molecular formula C15H16ClN3O4 and a molecular weight of 337.76 g/mol. Its IUPAC name is 5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]pyrazine-2-carboxylic acid
PubChem CID122047842
Molecular FormulaC15H16ClN3O4
Molecular Weight337.76 g/mol
Exact Mass337.08
IUPAC Name5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]pyrazine-2-carboxylic acid
SMILESCCOc1c(Cl)cc(CNc2cnc(C(=O)O)cn2)cc1OC
InChIInChI=1S/C15H16ClN3O4/c1-3-23-14-10(16)4-9(5-12(14)22-2)6-18-13-8-17-11(7-19-13)15(20)21/h4-5,7-8H,3,6H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyZOZBNCYVJAEWQT-UHFFFAOYSA-N
XLogP2.85
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-bis[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]urea
CID 166185875
3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methoxybenzoic acid
CID 17059633
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 4717186
5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]pyrazine-2-carboxylic acid
CID 122047818
5-[3-(3-ethoxy-4-methoxyphenyl)propylamino]pyrazine-2-carboxylic acid
CID 122053887
3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide
CID 119293697
3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide;hydrochloride
CID 119293696
(2R)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid
CID 99124104
5-[2-(3-methoxy-4-methylphenyl)ethylamino]pyrazine-2-carboxylic acid
CID 122053945
[1-[[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]methyl]cyclopropyl]methanol
CID 111579336
cis-(1S,2R)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125131649
ethyl 2-[2-chloro-4-(ethylaminomethyl)-6-methoxyphenoxy]acetate
CID 60879110

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]pyrazine-2-carboxylic acid (CID 122047842) is 5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]pyrazine-2-carboxylic acid is CCOc1c(Cl)cc(CNc2cnc(C(=O)O)cn2)cc1OC.
What is the InChIKey of 5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]pyrazine-2-carboxylic acid?
The InChIKey is ZOZBNCYVJAEWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O4/c1-3-23-14-10(16)4-9(5-12(14)22-2)6-18-13-8-17-11(7-19-13)15(20)21/h4-5,7-8H,3,6H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]pyrazine-2-carboxylic acid?
5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]pyrazine-2-carboxylic acid has a molecular weight of 337.76 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 122047842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).