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

C12H11BrN4O — CID 108898870

IUPAC1-[(3-bromophenyl)methyl]-3-pyrimidin-2-ylurea
SMILESO=C(NCc1cccc(Br)c1)Nc1ncccn1
InChIInChI=1S/C12H11BrN4O/c13-10-4-1-3-9(7-10)8-16-12(18)17-11-14-5-2-6-15-11/h1-7H,8H2,(H2,14,15,16,17,18)
InChIKeyISFBOQMJOBKGLG-UHFFFAOYSA-N
MW307.15 g/mol
LogP2.56
Rot. Bonds3

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

1-[(3-bromophenyl)methyl]-3-pyrimidin-2-ylurea (PubChem CID 108898870) has the molecular formula C12H11BrN4O and a molecular weight of 307.15 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3-pyrimidin-2-ylurea.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3-pyrimidin-2-ylurea
PubChem CID108898870
Molecular FormulaC12H11BrN4O
Molecular Weight307.15 g/mol
Exact Mass306.01
IUPAC Name1-[(3-bromophenyl)methyl]-3-pyrimidin-2-ylurea
SMILESO=C(NCc1cccc(Br)c1)Nc1ncccn1
InChIInChI=1S/C12H11BrN4O/c13-10-4-1-3-9(7-10)8-16-12(18)17-11-14-5-2-6-15-11/h1-7H,8H2,(H2,14,15,16,17,18)
InChIKeyISFBOQMJOBKGLG-UHFFFAOYSA-N
XLogP2.56
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-bromophenyl)ethyl]-3-pyrimidin-2-ylurea
CID 108901668
1-[(3-fluorophenyl)methyl]-3-pyrimidin-2-ylurea
CID 108898501
N-[4-[(3-bromophenyl)methylcarbamoylamino]phenyl]acetamide
CID 108898790
1-[(3-bromophenyl)methyl]-3-naphthalen-1-ylurea
CID 108884702
1-[(3-bromophenyl)methyl]-3-(3-chlorophenyl)urea
CID 60969136
1-[(3-bromophenyl)methyl]-3-(2-ethylphenyl)urea
CID 25236910
2-[(3-bromophenyl)methylcarbamoylamino]acetic acid
CID 16781261
1-[(4-chlorophenyl)methyl]-3-pyrimidin-2-ylurea
CID 108899241
N-[(3-bromophenyl)methyl]-2-chloroacetamide
CID 56923497
N-[(3-bromophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 171778314
1-[(3-bromophenyl)methyl]-3-(2,5-dimethylphenyl)urea
CID 108898947
1-[(3-bromophenyl)methyl]-3-(2-ethoxyphenyl)urea
CID 108898949

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3-pyrimidin-2-ylurea?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3-pyrimidin-2-ylurea (CID 108898870) is 1-[(3-bromophenyl)methyl]-3-pyrimidin-2-ylurea.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3-pyrimidin-2-ylurea?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3-pyrimidin-2-ylurea is O=C(NCc1cccc(Br)c1)Nc1ncccn1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3-pyrimidin-2-ylurea?
The InChIKey is ISFBOQMJOBKGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O/c13-10-4-1-3-9(7-10)8-16-12(18)17-11-14-5-2-6-15-11/h1-7H,8H2,(H2,14,15,16,17,18).
What are the key properties of 1-[(3-bromophenyl)methyl]-3-pyrimidin-2-ylurea?
1-[(3-bromophenyl)methyl]-3-pyrimidin-2-ylurea has a molecular weight of 307.15 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-3-pyrimidin-2-ylurea is sourced from PubChem (CID 108898870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).