1-[2-(3-bromophenyl)ethyl]-3-pyrazin-2-ylurea

C13H13BrN4O — CID 108893891

IUPAC1-[2-(3-bromophenyl)ethyl]-3-pyrazin-2-ylurea
SMILESO=C(NCCc1cccc(Br)c1)Nc1cnccn1
InChIInChI=1S/C13H13BrN4O/c14-11-3-1-2-10(8-11)4-5-17-13(19)18-12-9-15-6-7-16-12/h1-3,6-9H,4-5H2,(H2,16,17,18,19)
InChIKeyFDTIFNYTQXLGAB-UHFFFAOYSA-N
MW321.18 g/mol
LogP2.60
Rot. Bonds4

About 1-[2-(3-bromophenyl)ethyl]-3-pyrazin-2-ylurea

1-[2-(3-bromophenyl)ethyl]-3-pyrazin-2-ylurea (PubChem CID 108893891) has the molecular formula C13H13BrN4O and a molecular weight of 321.18 g/mol. Its IUPAC name is 1-[2-(3-bromophenyl)ethyl]-3-pyrazin-2-ylurea.

Molecular Properties

Compound Name1-[2-(3-bromophenyl)ethyl]-3-pyrazin-2-ylurea
PubChem CID108893891
Molecular FormulaC13H13BrN4O
Molecular Weight321.18 g/mol
Exact Mass320.03
IUPAC Name1-[2-(3-bromophenyl)ethyl]-3-pyrazin-2-ylurea
SMILESO=C(NCCc1cccc(Br)c1)Nc1cnccn1
InChIInChI=1S/C13H13BrN4O/c14-11-3-1-2-10(8-11)4-5-17-13(19)18-12-9-15-6-7-16-12/h1-3,6-9H,4-5H2,(H2,16,17,18,19)
InChIKeyFDTIFNYTQXLGAB-UHFFFAOYSA-N
XLogP2.60
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.18
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-bromophenyl)ethyl]-3-pyridin-2-ylurea
CID 108894672
1-[2-(3-bromophenyl)ethyl]-3-pyrimidin-2-ylurea
CID 108901668
1-(3-phenylpropyl)-3-pyrazin-2-ylurea
CID 108893900
1-(3-bromophenyl)-3-pyrazin-2-ylurea
CID 110492436
1-[2-(3-bromophenyl)ethyl]-3-(pyridin-4-ylmethyl)urea
CID 108901652
1-[2-(3-methoxyphenyl)ethyl]-3-pyridin-2-ylurea
CID 47248692
1-(4-aminophenyl)-3-[2-(3-bromophenyl)ethyl]urea
CID 108897082
1-[2-(3-bromophenyl)ethyl]-3-(3,4-diethoxyphenyl)urea
CID 108901661
3-[2-(3-bromophenyl)ethylcarbamoylamino]benzoic acid
CID 108901553
1-benzyl-3-[2-(3-bromophenyl)ethyl]urea
CID 108871346
1-(3-hydroxypropyl)-3-pyrazin-2-ylurea
CID 110492118
3-(pyrazin-2-ylcarbamoylamino)propanoic acid
CID 110492132

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenyl)ethyl]-3-pyrazin-2-ylurea?
The IUPAC name of 1-[2-(3-bromophenyl)ethyl]-3-pyrazin-2-ylurea (CID 108893891) is 1-[2-(3-bromophenyl)ethyl]-3-pyrazin-2-ylurea.
What is the SMILES notation for 1-[2-(3-bromophenyl)ethyl]-3-pyrazin-2-ylurea?
The canonical SMILES for 1-[2-(3-bromophenyl)ethyl]-3-pyrazin-2-ylurea is O=C(NCCc1cccc(Br)c1)Nc1cnccn1.
What is the InChIKey of 1-[2-(3-bromophenyl)ethyl]-3-pyrazin-2-ylurea?
The InChIKey is FDTIFNYTQXLGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O/c14-11-3-1-2-10(8-11)4-5-17-13(19)18-12-9-15-6-7-16-12/h1-3,6-9H,4-5H2,(H2,16,17,18,19).
What are the key properties of 1-[2-(3-bromophenyl)ethyl]-3-pyrazin-2-ylurea?
1-[2-(3-bromophenyl)ethyl]-3-pyrazin-2-ylurea has a molecular weight of 321.18 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenyl)ethyl]-3-pyrazin-2-ylurea is sourced from PubChem (CID 108893891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).