1-[6-(3-bromophenoxy)-3-pyridinyl]-3-(pyridin-3-ylmethyl)urea

C18H15BrN4O2 — CID 52836877

IUPAC1-[6-(3-bromophenoxy)-3-pyridinyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(Oc2cccc(Br)c2)nc1
InChIInChI=1S/C18H15BrN4O2/c19-14-4-1-5-16(9-14)25-17-7-6-15(12-21-17)23-18(24)22-11-13-3-2-8-20-10-13/h1-10,12H,11H2,(H2,22,23,24)
InChIKeyKZZMXASVEUCFKZ-UHFFFAOYSA-N
MW399.25 g/mol
LogP4.35
Rot. Bonds5

About 1-[6-(3-bromophenoxy)-3-pyridinyl]-3-(pyridin-3-ylmethyl)urea

1-[6-(3-bromophenoxy)-3-pyridinyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 52836877) has the molecular formula C18H15BrN4O2 and a molecular weight of 399.25 g/mol. Its IUPAC name is 1-[6-(3-bromophenoxy)-3-pyridinyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[6-(3-bromophenoxy)-3-pyridinyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID52836877
Molecular FormulaC18H15BrN4O2
Molecular Weight399.25 g/mol
Exact Mass398.04
IUPAC Name1-[6-(3-bromophenoxy)-3-pyridinyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(Oc2cccc(Br)c2)nc1
InChIInChI=1S/C18H15BrN4O2/c19-14-4-1-5-16(9-14)25-17-7-6-15(12-21-17)23-18(24)22-11-13-3-2-8-20-10-13/h1-10,12H,11H2,(H2,22,23,24)
InChIKeyKZZMXASVEUCFKZ-UHFFFAOYSA-N
XLogP4.35
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.25
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6-(3-bromophenoxy)-3-pyridinyl]-3-[1-(2-hydroxyethyl)pyrazol-4-yl]urea
CID 56556792
3-(3-bromophenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 51155626
1-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-(6-pyridin-3-yloxy-3-pyridinyl)urea
CID 166188155
1-(4-phenylmethoxyphenyl)-3-(pyridin-3-ylmethyl)urea
CID 110706294
3-amino-N-[6-(3-bromophenoxy)-3-pyridinyl]-2-methylbutanamide
CID 120503580
1-(4-iodophenyl)-3-(pyridin-3-ylmethyl)urea
CID 47125675
1-[[1-(cyclobutylmethyl)pyrazol-4-yl]methyl]-3-(6-pyridin-3-yloxy-3-pyridinyl)urea
CID 166256153
azane;1-phenyl-3-(pyridin-3-ylmethyl)urea
CID 175504411
1-[2-(4-bromophenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea
CID 112971288
1-(5-bromo-2-methoxyphenyl)-3-(pyridin-3-ylmethyl)urea
CID 47326377
1-[3-(1-hydroxyethyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 61346078
[6-(3-bromophenoxy)-3-pyridinyl]methanol
CID 61255243

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-bromophenoxy)-3-pyridinyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[6-(3-bromophenoxy)-3-pyridinyl]-3-(pyridin-3-ylmethyl)urea (CID 52836877) is 1-[6-(3-bromophenoxy)-3-pyridinyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[6-(3-bromophenoxy)-3-pyridinyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[6-(3-bromophenoxy)-3-pyridinyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)Nc1ccc(Oc2cccc(Br)c2)nc1.
What is the InChIKey of 1-[6-(3-bromophenoxy)-3-pyridinyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is KZZMXASVEUCFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O2/c19-14-4-1-5-16(9-14)25-17-7-6-15(12-21-17)23-18(24)22-11-13-3-2-8-20-10-13/h1-10,12H,11H2,(H2,22,23,24).
What are the key properties of 1-[6-(3-bromophenoxy)-3-pyridinyl]-3-(pyridin-3-ylmethyl)urea?
1-[6-(3-bromophenoxy)-3-pyridinyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 399.25 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-bromophenoxy)-3-pyridinyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 52836877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).