5-(4-bromo-3-methylanilino)-N-butylpyrazine-2-carboxamide

C16H19BrN4O — CID 109272503

IUPAC5-(4-bromo-3-methylanilino)-N-butylpyrazine-2-carboxamide
SMILESCCCCNC(=O)c1cnc(Nc2ccc(Br)c(C)c2)cn1
InChIInChI=1S/C16H19BrN4O/c1-3-4-7-18-16(22)14-9-20-15(10-19-14)21-12-5-6-13(17)11(2)8-12/h5-6,8-10H,3-4,7H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyKPGJZRPWGWLFAU-UHFFFAOYSA-N
MW363.26 g/mol
LogP3.82
Rot. Bonds6

About 5-(4-bromo-3-methylanilino)-N-butylpyrazine-2-carboxamide

5-(4-bromo-3-methylanilino)-N-butylpyrazine-2-carboxamide (PubChem CID 109272503) has the molecular formula C16H19BrN4O and a molecular weight of 363.26 g/mol. Its IUPAC name is 5-(4-bromo-3-methylanilino)-N-butylpyrazine-2-carboxamide.

Molecular Properties

Compound Name5-(4-bromo-3-methylanilino)-N-butylpyrazine-2-carboxamide
PubChem CID109272503
Molecular FormulaC16H19BrN4O
Molecular Weight363.26 g/mol
Exact Mass362.07
IUPAC Name5-(4-bromo-3-methylanilino)-N-butylpyrazine-2-carboxamide
SMILESCCCCNC(=O)c1cnc(Nc2ccc(Br)c(C)c2)cn1
InChIInChI=1S/C16H19BrN4O/c1-3-4-7-18-16(22)14-9-20-15(10-19-14)21-12-5-6-13(17)11(2)8-12/h5-6,8-10H,3-4,7H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyKPGJZRPWGWLFAU-UHFFFAOYSA-N
XLogP3.82
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(4-bromo-3-methylanilino)-N,N-dipropylpyrazine-2-carboxamide
CID 109288979
5-(4-bromo-3-methylanilino)-N-(pyridin-4-ylmethyl)pyrazine-2-carboxamide
CID 109283613
5-(2-bromo-4-methylanilino)-N-butylpyrazine-2-carboxamide
CID 109272501
N-[3-(dimethylamino)propyl]-5-(3,4-dimethylanilino)pyrazine-2-carboxamide
CID 109277809
5-(4-bromo-3-methylanilino)-N-tert-butylpyrazine-2-carboxamide
CID 109287309
5-(3-bromo-4-methylanilino)-N-butyl-N-methylpyrazine-2-carboxamide
CID 109288276
2-(4-bromo-3-methylanilino)-N-pentylpyridine-4-carboxamide
CID 109175383
6-(3-bromo-4-methylanilino)-N-butylpyridazine-3-carboxamide
CID 109110894
5-(4-bromo-3-methylanilino)-N-(5-methyl-1,2-oxazol-3-yl)pyrazine-2-carboxamide
CID 109294407
N-butyl-5-[(5-methyl-1,2-oxazol-3-yl)amino]pyrazine-2-carboxamide
CID 109272532
5-(4-bromoanilino)-N-(3-methoxypropyl)pyrazine-2-carboxamide
CID 109276134
methyl 3-[[5-(pentylcarbamoyl)pyrazin-2-yl]amino]benzoate
CID 109288066

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-3-methylanilino)-N-butylpyrazine-2-carboxamide?
The IUPAC name of 5-(4-bromo-3-methylanilino)-N-butylpyrazine-2-carboxamide (CID 109272503) is 5-(4-bromo-3-methylanilino)-N-butylpyrazine-2-carboxamide.
What is the SMILES notation for 5-(4-bromo-3-methylanilino)-N-butylpyrazine-2-carboxamide?
The canonical SMILES for 5-(4-bromo-3-methylanilino)-N-butylpyrazine-2-carboxamide is CCCCNC(=O)c1cnc(Nc2ccc(Br)c(C)c2)cn1.
What is the InChIKey of 5-(4-bromo-3-methylanilino)-N-butylpyrazine-2-carboxamide?
The InChIKey is KPGJZRPWGWLFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O/c1-3-4-7-18-16(22)14-9-20-15(10-19-14)21-12-5-6-13(17)11(2)8-12/h5-6,8-10H,3-4,7H2,1-2H3,(H,18,22)(H,20,21).
What are the key properties of 5-(4-bromo-3-methylanilino)-N-butylpyrazine-2-carboxamide?
5-(4-bromo-3-methylanilino)-N-butylpyrazine-2-carboxamide has a molecular weight of 363.26 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-3-methylanilino)-N-butylpyrazine-2-carboxamide is sourced from PubChem (CID 109272503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).