methyl 2-chloro-6-[3-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]benzoate

C21H18ClN3O3 — CID 91357324

IUPACmethyl 2-chloro-6-[3-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]benzoate
SMILESCOC(=O)c1c(Cl)cccc1-c1cccc(C(=O)NCc2cnc(C)cn2)c1
InChIInChI=1S/C21H18ClN3O3/c1-13-10-24-16(11-23-13)12-25-20(26)15-6-3-5-14(9-15)17-7-4-8-18(22)19(17)21(27)28-2/h3-11H,12H2,1-2H3,(H,25,26)
InChIKeyYMEWQNZLMZDCTE-UHFFFAOYSA-N
MW395.85 g/mol
LogP3.82
Rot. Bonds5

About methyl 2-chloro-6-[3-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]benzoate

methyl 2-chloro-6-[3-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]benzoate (PubChem CID 91357324) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is methyl 2-chloro-6-[3-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-6-[3-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]benzoate
PubChem CID91357324
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC Namemethyl 2-chloro-6-[3-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]benzoate
SMILESCOC(=O)c1c(Cl)cccc1-c1cccc(C(=O)NCc2cnc(C)cn2)c1
InChIInChI=1S/C21H18ClN3O3/c1-13-10-24-16(11-23-13)12-25-20(26)15-6-3-5-14(9-15)17-7-4-8-18(22)19(17)21(27)28-2/h3-11H,12H2,1-2H3,(H,25,26)
InChIKeyYMEWQNZLMZDCTE-UHFFFAOYSA-N
XLogP3.82
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-methoxyphenyl)-N-[(5-methylpyrazin-2-yl)methyl]benzamide
CID 50950516
3-methyl-N-[(5-methylpyrazin-2-yl)methyl]benzamide
CID 23530641
5,6-dichloro-N-[(5-methylpyrazin-2-yl)methyl]pyridine-3-carboxamide
CID 62847930
3-amino-N-methyl-6-[3-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide
CID 68651018
2-chloro-6-[3-(ethylcarbamoyl)phenyl]benzoic acid
CID 53227852
N-[(5-methylpyrazin-2-yl)methyl]-1H-indole-6-carboxamide
CID 63770378
5-(2-chlorophenyl)-3-methyl-N-[(5-methylpyrazin-2-yl)methyl]-1,2-oxazole-4-carboxamide
CID 46097190
5-chloro-6-hydrazinyl-N-[(5-methylpyrazin-2-yl)methyl]pyridine-3-carboxamide
CID 62840708
5-chloro-2-fluoro-N-[(5-methylpyrazin-2-yl)methyl]benzamide
CID 62847042
5-chloro-2-hydroxy-N-[(5-methylpyrazin-2-yl)methyl]benzamide
CID 62848141
3,5-dibromo-N-[(5-methylpyrazin-2-yl)methyl]benzamide
CID 114023576
6-amino-3-chloro-N-[(5-methylpyrazin-2-yl)methyl]pyridine-2-carboxamide
CID 62841226

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-6-[3-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]benzoate?
The IUPAC name of methyl 2-chloro-6-[3-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]benzoate (CID 91357324) is methyl 2-chloro-6-[3-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-chloro-6-[3-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]benzoate?
The canonical SMILES for methyl 2-chloro-6-[3-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]benzoate is COC(=O)c1c(Cl)cccc1-c1cccc(C(=O)NCc2cnc(C)cn2)c1.
What is the InChIKey of methyl 2-chloro-6-[3-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]benzoate?
The InChIKey is YMEWQNZLMZDCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c1-13-10-24-16(11-23-13)12-25-20(26)15-6-3-5-14(9-15)17-7-4-8-18(22)19(17)21(27)28-2/h3-11H,12H2,1-2H3,(H,25,26).
What are the key properties of methyl 2-chloro-6-[3-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]benzoate?
methyl 2-chloro-6-[3-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]benzoate has a molecular weight of 395.85 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-6-[3-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]benzoate is sourced from PubChem (CID 91357324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).