1-(4-bromo-2-pyridinyl)-3-(oxan-4-ylmethyl)urea

C12H16BrN3O2 — CID 108913036

IUPAC1-(4-bromo-2-pyridinyl)-3-(oxan-4-ylmethyl)urea
SMILESO=C(NCC1CCOCC1)Nc1cc(Br)ccn1
InChIInChI=1S/C12H16BrN3O2/c13-10-1-4-14-11(7-10)16-12(17)15-8-9-2-5-18-6-3-9/h1,4,7,9H,2-3,5-6,8H2,(H2,14,15,16,17)
InChIKeyRPEDBNASEOKXSG-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.39
Rot. Bonds3

About 1-(4-bromo-2-pyridinyl)-3-(oxan-4-ylmethyl)urea

1-(4-bromo-2-pyridinyl)-3-(oxan-4-ylmethyl)urea (PubChem CID 108913036) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is 1-(4-bromo-2-pyridinyl)-3-(oxan-4-ylmethyl)urea.

Molecular Properties

Compound Name1-(4-bromo-2-pyridinyl)-3-(oxan-4-ylmethyl)urea
PubChem CID108913036
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name1-(4-bromo-2-pyridinyl)-3-(oxan-4-ylmethyl)urea
SMILESO=C(NCC1CCOCC1)Nc1cc(Br)ccn1
InChIInChI=1S/C12H16BrN3O2/c13-10-1-4-14-11(7-10)16-12(17)15-8-9-2-5-18-6-3-9/h1,4,7,9H,2-3,5-6,8H2,(H2,14,15,16,17)
InChIKeyRPEDBNASEOKXSG-UHFFFAOYSA-N
XLogP2.39
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chloro-2-pyridinyl)-3-(oxan-4-ylmethyl)urea
CID 108913035
1-(4-bromo-2-pyridinyl)-3-[(4-phenyloxan-4-yl)methyl]urea
CID 99800169
1-(4-bromo-2-pyridinyl)-3-cyclopentylurea
CID 108902777
1-(4-bromo-2-pyridinyl)-3-propylurea
CID 102820656
N-(4-bromo-2-pyridinyl)-2-cyclobutylacetamide
CID 102674085
tert-butyl N-[2-[(4-bromo-2-pyridinyl)carbamoylamino]ethyl]carbamate
CID 108864612
N-(4-bromo-2-pyridinyl)cyclopentanecarboxamide
CID 102674366
1-(oxan-4-ylmethyl)-3-(2,4,6-trimethylphenyl)urea
CID 108912803
1-(2-ethoxyphenyl)-3-(oxan-4-ylmethyl)urea
CID 108912943
1-(4-bromo-2-pyridinyl)-3-[(2-ethoxyphenoxy)methyl]urea
CID 108877451
N-(4-bromo-2-pyridinyl)oxane-4-sulfonamide
CID 102820673
1-(2,4-dichlorophenyl)-3-(oxan-4-ylmethyl)urea
CID 108912758

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-pyridinyl)-3-(oxan-4-ylmethyl)urea?
The IUPAC name of 1-(4-bromo-2-pyridinyl)-3-(oxan-4-ylmethyl)urea (CID 108913036) is 1-(4-bromo-2-pyridinyl)-3-(oxan-4-ylmethyl)urea.
What is the SMILES notation for 1-(4-bromo-2-pyridinyl)-3-(oxan-4-ylmethyl)urea?
The canonical SMILES for 1-(4-bromo-2-pyridinyl)-3-(oxan-4-ylmethyl)urea is O=C(NCC1CCOCC1)Nc1cc(Br)ccn1.
What is the InChIKey of 1-(4-bromo-2-pyridinyl)-3-(oxan-4-ylmethyl)urea?
The InChIKey is RPEDBNASEOKXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c13-10-1-4-14-11(7-10)16-12(17)15-8-9-2-5-18-6-3-9/h1,4,7,9H,2-3,5-6,8H2,(H2,14,15,16,17).
What are the key properties of 1-(4-bromo-2-pyridinyl)-3-(oxan-4-ylmethyl)urea?
1-(4-bromo-2-pyridinyl)-3-(oxan-4-ylmethyl)urea has a molecular weight of 314.18 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-pyridinyl)-3-(oxan-4-ylmethyl)urea is sourced from PubChem (CID 108913036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).