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

C13H13BrN4O — CID 108901668

IUPAC1-[2-(3-bromophenyl)ethyl]-3-pyrimidin-2-ylurea
SMILESO=C(NCCc1cccc(Br)c1)Nc1ncccn1
InChIInChI=1S/C13H13BrN4O/c14-11-4-1-3-10(9-11)5-8-17-13(19)18-12-15-6-2-7-16-12/h1-4,6-7,9H,5,8H2,(H2,15,16,17,18,19)
InChIKeyBLGRJHDRHVXDEU-UHFFFAOYSA-N
MW321.18 g/mol
LogP2.60
Rot. Bonds4

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

1-[2-(3-bromophenyl)ethyl]-3-pyrimidin-2-ylurea (PubChem CID 108901668) has the molecular formula C13H13BrN4O and a molecular weight of 321.18 g/mol. Its IUPAC name is 1-[2-(3-bromophenyl)ethyl]-3-pyrimidin-2-ylurea.

Molecular Properties

Compound Name1-[2-(3-bromophenyl)ethyl]-3-pyrimidin-2-ylurea
PubChem CID108901668
Molecular FormulaC13H13BrN4O
Molecular Weight321.18 g/mol
Exact Mass320.03
IUPAC Name1-[2-(3-bromophenyl)ethyl]-3-pyrimidin-2-ylurea
SMILESO=C(NCCc1cccc(Br)c1)Nc1ncccn1
InChIInChI=1S/C13H13BrN4O/c14-11-4-1-3-10(9-11)5-8-17-13(19)18-12-15-6-2-7-16-12/h1-4,6-7,9H,5,8H2,(H2,15,16,17,18,19)
InChIKeyBLGRJHDRHVXDEU-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-[(3-bromophenyl)methyl]-3-pyrimidin-2-ylurea
CID 108898870
1-[2-(3-bromophenyl)ethyl]-3-pyridin-2-ylurea
CID 108894672
1-[2-(3-bromophenyl)ethyl]-3-pyrazin-2-ylurea
CID 108893891
1-(4-aminophenyl)-3-[2-(3-bromophenyl)ethyl]urea
CID 108897082
1-[2-(3-bromophenyl)ethyl]-3-(pyridin-4-ylmethyl)urea
CID 108901652
3-[2-(3-bromophenyl)ethylcarbamoylamino]benzoic acid
CID 108901553
1-benzyl-3-[2-(3-bromophenyl)ethyl]urea
CID 108871346
1-[2-(3-bromophenyl)ethyl]-3-naphthalen-2-ylurea
CID 108901727
2-[4-[2-(3-bromophenyl)ethylcarbamoylamino]phenyl]acetic acid
CID 108901676
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrimidin-2-ylurea
CID 108891346
1-[2-(3-bromophenyl)ethyl]-3-(2,5-dichlorophenyl)urea
CID 108886240
1-[2-(3-bromophenyl)ethyl]-3-(2,5-difluorophenyl)urea
CID 108901812

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenyl)ethyl]-3-pyrimidin-2-ylurea?
The IUPAC name of 1-[2-(3-bromophenyl)ethyl]-3-pyrimidin-2-ylurea (CID 108901668) is 1-[2-(3-bromophenyl)ethyl]-3-pyrimidin-2-ylurea.
What is the SMILES notation for 1-[2-(3-bromophenyl)ethyl]-3-pyrimidin-2-ylurea?
The canonical SMILES for 1-[2-(3-bromophenyl)ethyl]-3-pyrimidin-2-ylurea is O=C(NCCc1cccc(Br)c1)Nc1ncccn1.
What is the InChIKey of 1-[2-(3-bromophenyl)ethyl]-3-pyrimidin-2-ylurea?
The InChIKey is BLGRJHDRHVXDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O/c14-11-4-1-3-10(9-11)5-8-17-13(19)18-12-15-6-2-7-16-12/h1-4,6-7,9H,5,8H2,(H2,15,16,17,18,19).
What are the key properties of 1-[2-(3-bromophenyl)ethyl]-3-pyrimidin-2-ylurea?
1-[2-(3-bromophenyl)ethyl]-3-pyrimidin-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-pyrimidin-2-ylurea is sourced from PubChem (CID 108901668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).