[2-(4-bromo-3-methylanilino)-2-oxoethyl] pyrazine-2-carboxylate

C14H12BrN3O3 — CID 2433474

IUPAC[2-(4-bromo-3-methylanilino)-2-oxoethyl] pyrazine-2-carboxylate
SMILESCc1cc(NC(=O)COC(=O)c2cnccn2)ccc1Br
InChIInChI=1S/C14H12BrN3O3/c1-9-6-10(2-3-11(9)15)18-13(19)8-21-14(20)12-7-16-4-5-17-12/h2-7H,8H2,1H3,(H,18,19)
InChIKeyPWRAUTWUNCQLMM-UHFFFAOYSA-N
MW350.17 g/mol
LogP2.34
Rot. Bonds4

About [2-(4-bromo-3-methylanilino)-2-oxoethyl] pyrazine-2-carboxylate

[2-(4-bromo-3-methylanilino)-2-oxoethyl] pyrazine-2-carboxylate (PubChem CID 2433474) has the molecular formula C14H12BrN3O3 and a molecular weight of 350.17 g/mol. Its IUPAC name is [2-(4-bromo-3-methylanilino)-2-oxoethyl] pyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] pyrazine-2-carboxylate
PubChem CID2433474
Molecular FormulaC14H12BrN3O3
Molecular Weight350.17 g/mol
Exact Mass349.01
IUPAC Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] pyrazine-2-carboxylate
SMILESCc1cc(NC(=O)COC(=O)c2cnccn2)ccc1Br
InChIInChI=1S/C14H12BrN3O3/c1-9-6-10(2-3-11(9)15)18-13(19)8-21-14(20)12-7-16-4-5-17-12/h2-7H,8H2,1H3,(H,18,19)
InChIKeyPWRAUTWUNCQLMM-UHFFFAOYSA-N
XLogP2.34
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromo-3-methylphenyl)pyrazine-2-carboxamide
CID 3273013
[2-(4-bromo-3-methylanilino)-2-oxoethyl] quinoxaline-2-carboxylate
CID 30031003
[2-(4-fluoroanilino)-2-oxoethyl] pyrazine-2-carboxylate
CID 7985770
[2-[4-(dimethylamino)anilino]-2-oxoethyl] pyrazine-2-carboxylate
CID 5035630
[2-(4-carbamoylanilino)-2-oxoethyl] pyrazine-2-carboxylate
CID 2119071
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] pyrazine-2-carboxylate
CID 7702335
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] pyrazine-2-carboxylate
CID 7985432
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 4234915
[2-(4-bromo-3-methylanilino)-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate
CID 7247028
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2430405
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 2397397
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-fluorobenzoate
CID 2512939

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] pyrazine-2-carboxylate?
The IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] pyrazine-2-carboxylate (CID 2433474) is [2-(4-bromo-3-methylanilino)-2-oxoethyl] pyrazine-2-carboxylate.
What is the SMILES notation for [2-(4-bromo-3-methylanilino)-2-oxoethyl] pyrazine-2-carboxylate?
The canonical SMILES for [2-(4-bromo-3-methylanilino)-2-oxoethyl] pyrazine-2-carboxylate is Cc1cc(NC(=O)COC(=O)c2cnccn2)ccc1Br.
What is the InChIKey of [2-(4-bromo-3-methylanilino)-2-oxoethyl] pyrazine-2-carboxylate?
The InChIKey is PWRAUTWUNCQLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O3/c1-9-6-10(2-3-11(9)15)18-13(19)8-21-14(20)12-7-16-4-5-17-12/h2-7H,8H2,1H3,(H,18,19).
What are the key properties of [2-(4-bromo-3-methylanilino)-2-oxoethyl] pyrazine-2-carboxylate?
[2-(4-bromo-3-methylanilino)-2-oxoethyl] pyrazine-2-carboxylate has a molecular weight of 350.17 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-3-methylanilino)-2-oxoethyl] pyrazine-2-carboxylate is sourced from PubChem (CID 2433474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).