N-[3-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]phenyl]prop-2-enamide

C14H13BrN4O2 — CID 101043726

IUPACN-[3-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Br)cn(C)c2=O)c1
InChIInChI=1S/C14H13BrN4O2/c1-3-12(20)16-9-5-4-6-10(7-9)17-13-14(21)19(2)8-11(15)18-13/h3-8H,1H2,2H3,(H,16,20)(H,17,18)
InChIKeyFEWHUKVOZHYOEE-UHFFFAOYSA-N
MW349.19 g/mol
LogP2.41
Rot. Bonds4

About N-[3-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]phenyl]prop-2-enamide

N-[3-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]phenyl]prop-2-enamide (PubChem CID 101043726) has the molecular formula C14H13BrN4O2 and a molecular weight of 349.19 g/mol. Its IUPAC name is N-[3-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]phenyl]prop-2-enamide
PubChem CID101043726
Molecular FormulaC14H13BrN4O2
Molecular Weight349.19 g/mol
Exact Mass348.02
IUPAC NameN-[3-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Br)cn(C)c2=O)c1
InChIInChI=1S/C14H13BrN4O2/c1-3-12(20)16-9-5-4-6-10(7-9)17-13-14(21)19(2)8-11(15)18-13/h3-8H,1H2,2H3,(H,16,20)(H,17,18)
InChIKeyFEWHUKVOZHYOEE-UHFFFAOYSA-N
XLogP2.41
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-bromo-3-(4-fluoro-3-nitrosoanilino)-1-methylpyrazin-2-one
CID 88945908
tert-butyl 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]isoindole-2-carboxylate
CID 67016262
N-[5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]-2-[4-(oxolan-3-yl)-2-(trifluoromethyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 175469552
[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]phenyl]methyl acetate
CID 123743929
5-bromo-1-methyl-3-(4-methyl-3-nitroanilino)pyrazin-2-one
CID 172525035
N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-[(2,5-dichloropyrimidin-4-yl)amino]phenyl]prop-2-enamide
CID 158579981
N-[3-[[4-(1-methyltriazol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 129318031
ethane;N-[3-[[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 145135698
tert-butyl 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]-1,3-dihydroisoindole-2-carboxylate
CID 58044192
N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 89432656
N-[3-[[5-(6-chloro-5-fluoro-3-pyridinyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 170541331
5-bromo-1-methyl-3-[4-(morpholine-4-carbonyl)anilino]pyrazin-2-one
CID 66610082

Frequently Asked Questions

What is the IUPAC name of N-[3-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]phenyl]prop-2-enamide (CID 101043726) is N-[3-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Br)cn(C)c2=O)c1.
What is the InChIKey of N-[3-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]phenyl]prop-2-enamide?
The InChIKey is FEWHUKVOZHYOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O2/c1-3-12(20)16-9-5-4-6-10(7-9)17-13-14(21)19(2)8-11(15)18-13/h3-8H,1H2,2H3,(H,16,20)(H,17,18).
What are the key properties of N-[3-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]phenyl]prop-2-enamide?
N-[3-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]phenyl]prop-2-enamide has a molecular weight of 349.19 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 101043726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).