1-(4-bromo-2-pyridinyl)-3-(3,4-dimethoxyphenyl)urea

C14H14BrN3O3 — CID 108866306

IUPAC1-(4-bromo-2-pyridinyl)-3-(3,4-dimethoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2cc(Br)ccn2)cc1OC
InChIInChI=1S/C14H14BrN3O3/c1-20-11-4-3-10(8-12(11)21-2)17-14(19)18-13-7-9(15)5-6-16-13/h3-8H,1-2H3,(H2,16,17,18,19)
InChIKeyCNUUKAFYTUXMGO-UHFFFAOYSA-N
MW352.19 g/mol
LogP3.51
Rot. Bonds4

About 1-(4-bromo-2-pyridinyl)-3-(3,4-dimethoxyphenyl)urea

1-(4-bromo-2-pyridinyl)-3-(3,4-dimethoxyphenyl)urea (PubChem CID 108866306) has the molecular formula C14H14BrN3O3 and a molecular weight of 352.19 g/mol. Its IUPAC name is 1-(4-bromo-2-pyridinyl)-3-(3,4-dimethoxyphenyl)urea.

Molecular Properties

Compound Name1-(4-bromo-2-pyridinyl)-3-(3,4-dimethoxyphenyl)urea
PubChem CID108866306
Molecular FormulaC14H14BrN3O3
Molecular Weight352.19 g/mol
Exact Mass351.02
IUPAC Name1-(4-bromo-2-pyridinyl)-3-(3,4-dimethoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2cc(Br)ccn2)cc1OC
InChIInChI=1S/C14H14BrN3O3/c1-20-11-4-3-10(8-12(11)21-2)17-14(19)18-13-7-9(15)5-6-16-13/h3-8H,1-2H3,(H2,16,17,18,19)
InChIKeyCNUUKAFYTUXMGO-UHFFFAOYSA-N
XLogP3.51
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromo-2-pyridinyl)-3,4-dimethoxybenzamide
CID 102674424
1-(4-bromo-2-pyridinyl)-3-(2,6-dimethoxyphenyl)urea
CID 108868113
1-(4-bromo-2-pyridinyl)-3-(2-methoxyphenyl)urea
CID 108866585
N-(4-bromo-2-pyridinyl)-3,4,5-trimethoxybenzamide
CID 127109293
1-(3,4-dimethoxyphenyl)-3-(6-oxo-1H-pyridazin-3-yl)urea
CID 108887187
1-(4-bromo-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 102820650
1-[(E)-2-(3-bromophenyl)ethenyl]-3-(3,4-dimethoxyphenyl)urea
CID 108906792
1-(4-tert-butylphenyl)-3-(3,4-dimethoxyphenyl)urea
CID 108866246
1-[(4-bromophenyl)methyl]-3-(3,4-dimethoxyphenyl)urea
CID 108866298
1-[6-(3,4-dimethoxyanilino)-3-pyridinyl]-3-phenylurea
CID 113020117
1-(3,4-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)urea
CID 4995213
1-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)urea
CID 23764462

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-pyridinyl)-3-(3,4-dimethoxyphenyl)urea?
The IUPAC name of 1-(4-bromo-2-pyridinyl)-3-(3,4-dimethoxyphenyl)urea (CID 108866306) is 1-(4-bromo-2-pyridinyl)-3-(3,4-dimethoxyphenyl)urea.
What is the SMILES notation for 1-(4-bromo-2-pyridinyl)-3-(3,4-dimethoxyphenyl)urea?
The canonical SMILES for 1-(4-bromo-2-pyridinyl)-3-(3,4-dimethoxyphenyl)urea is COc1ccc(NC(=O)Nc2cc(Br)ccn2)cc1OC.
What is the InChIKey of 1-(4-bromo-2-pyridinyl)-3-(3,4-dimethoxyphenyl)urea?
The InChIKey is CNUUKAFYTUXMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O3/c1-20-11-4-3-10(8-12(11)21-2)17-14(19)18-13-7-9(15)5-6-16-13/h3-8H,1-2H3,(H2,16,17,18,19).
What are the key properties of 1-(4-bromo-2-pyridinyl)-3-(3,4-dimethoxyphenyl)urea?
1-(4-bromo-2-pyridinyl)-3-(3,4-dimethoxyphenyl)urea has a molecular weight of 352.19 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-pyridinyl)-3-(3,4-dimethoxyphenyl)urea is sourced from PubChem (CID 108866306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).