1-[(5-bromopyrazin-2-yl)methyl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea

C12H15BrN6O — CID 126820728

IUPAC1-[(5-bromopyrazin-2-yl)methyl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea
SMILESCCc1cc(NC(=O)NCc2cnc(Br)cn2)n(C)n1
InChIInChI=1S/C12H15BrN6O/c1-3-8-4-11(19(2)18-8)17-12(20)16-6-9-5-15-10(13)7-14-9/h4-5,7H,3,6H2,1-2H3,(H2,16,17,20)
InChIKeyUSPZVNBSSMESPL-UHFFFAOYSA-N
MW339.20 g/mol
LogP1.86
Rot. Bonds4

About 1-[(5-bromopyrazin-2-yl)methyl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea

1-[(5-bromopyrazin-2-yl)methyl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea (PubChem CID 126820728) has the molecular formula C12H15BrN6O and a molecular weight of 339.20 g/mol. Its IUPAC name is 1-[(5-bromopyrazin-2-yl)methyl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea.

Molecular Properties

Compound Name1-[(5-bromopyrazin-2-yl)methyl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea
PubChem CID126820728
Molecular FormulaC12H15BrN6O
Molecular Weight339.20 g/mol
Exact Mass338.05
IUPAC Name1-[(5-bromopyrazin-2-yl)methyl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea
SMILESCCc1cc(NC(=O)NCc2cnc(Br)cn2)n(C)n1
InChIInChI=1S/C12H15BrN6O/c1-3-8-4-11(19(2)18-8)17-12(20)16-6-9-5-15-10(13)7-14-9/h4-5,7H,3,6H2,1-2H3,(H2,16,17,20)
InChIKeyUSPZVNBSSMESPL-UHFFFAOYSA-N
XLogP1.86
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromopyrazin-2-yl)methyl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea?
The IUPAC name of 1-[(5-bromopyrazin-2-yl)methyl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea (CID 126820728) is 1-[(5-bromopyrazin-2-yl)methyl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea.
What is the SMILES notation for 1-[(5-bromopyrazin-2-yl)methyl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea?
The canonical SMILES for 1-[(5-bromopyrazin-2-yl)methyl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea is CCc1cc(NC(=O)NCc2cnc(Br)cn2)n(C)n1.
What is the InChIKey of 1-[(5-bromopyrazin-2-yl)methyl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea?
The InChIKey is USPZVNBSSMESPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN6O/c1-3-8-4-11(19(2)18-8)17-12(20)16-6-9-5-15-10(13)7-14-9/h4-5,7H,3,6H2,1-2H3,(H2,16,17,20).
What are the key properties of 1-[(5-bromopyrazin-2-yl)methyl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea?
1-[(5-bromopyrazin-2-yl)methyl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea has a molecular weight of 339.20 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromopyrazin-2-yl)methyl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea is sourced from PubChem (CID 126820728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).