4-(azetidin-1-yl)-6-(2-bromophenoxy)pyrimidine

C13H12BrN3O — CID 90313689

IUPAC4-(azetidin-1-yl)-6-(2-bromophenoxy)pyrimidine
SMILESBrc1ccccc1Oc1cc(N2CCC2)ncn1
InChIInChI=1S/C13H12BrN3O/c14-10-4-1-2-5-11(10)18-13-8-12(15-9-16-13)17-6-3-7-17/h1-2,4-5,8-9H,3,6-7H2
InChIKeyLXWHEBCAFONGOG-UHFFFAOYSA-N
MW306.16 g/mol
LogP3.24
Rot. Bonds3

About 4-(azetidin-1-yl)-6-(2-bromophenoxy)pyrimidine

4-(azetidin-1-yl)-6-(2-bromophenoxy)pyrimidine (PubChem CID 90313689) has the molecular formula C13H12BrN3O and a molecular weight of 306.16 g/mol. Its IUPAC name is 4-(azetidin-1-yl)-6-(2-bromophenoxy)pyrimidine.

Molecular Properties

Compound Name4-(azetidin-1-yl)-6-(2-bromophenoxy)pyrimidine
PubChem CID90313689
Molecular FormulaC13H12BrN3O
Molecular Weight306.16 g/mol
Exact Mass305.02
IUPAC Name4-(azetidin-1-yl)-6-(2-bromophenoxy)pyrimidine
SMILESBrc1ccccc1Oc1cc(N2CCC2)ncn1
InChIInChI=1S/C13H12BrN3O/c14-10-4-1-2-5-11(10)18-13-8-12(15-9-16-13)17-6-3-7-17/h1-2,4-5,8-9H,3,6-7H2
InChIKeyLXWHEBCAFONGOG-UHFFFAOYSA-N
XLogP3.24
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2-bromophenoxy)pyrimidin-4-amine
CID 80860684
4-(2-fluorophenoxy)-6-(4-methylpiperazin-1-yl)pyrimidine
CID 24715570
4-(2-fluorophenoxy)-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidine
CID 83289222
1-[6-(2,4-difluorophenoxy)pyrimidin-4-yl]azepane
CID 83289257
6-(2-bromophenoxy)-N-methylpyrimidin-4-amine
CID 80859646
4-(2-fluorophenoxy)-6-[4-(4-methylphenyl)piperazin-1-yl]pyrimidine
CID 83288340
4-(4-methylphenoxy)-6-pyrrolidin-1-ylpyrimidine
CID 91633793
4-(2,4-difluorophenoxy)-6-(4-phenylpiperazin-1-yl)pyrimidine
CID 91633841
1-(6-piperidin-1-ylpyrimidin-4-yl)azepane
CID 112856077
2-(2-bromophenoxy)-6-methoxypyridine
CID 63589312
1-bromo-2-(2-bromophenoxy)benzene
CID 3465096
N-[1-(2-bromophenyl)ethyl]-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 133290454

Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-1-yl)-6-(2-bromophenoxy)pyrimidine?
The IUPAC name of 4-(azetidin-1-yl)-6-(2-bromophenoxy)pyrimidine (CID 90313689) is 4-(azetidin-1-yl)-6-(2-bromophenoxy)pyrimidine.
What is the SMILES notation for 4-(azetidin-1-yl)-6-(2-bromophenoxy)pyrimidine?
The canonical SMILES for 4-(azetidin-1-yl)-6-(2-bromophenoxy)pyrimidine is Brc1ccccc1Oc1cc(N2CCC2)ncn1.
What is the InChIKey of 4-(azetidin-1-yl)-6-(2-bromophenoxy)pyrimidine?
The InChIKey is LXWHEBCAFONGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O/c14-10-4-1-2-5-11(10)18-13-8-12(15-9-16-13)17-6-3-7-17/h1-2,4-5,8-9H,3,6-7H2.
What are the key properties of 4-(azetidin-1-yl)-6-(2-bromophenoxy)pyrimidine?
4-(azetidin-1-yl)-6-(2-bromophenoxy)pyrimidine has a molecular weight of 306.16 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-1-yl)-6-(2-bromophenoxy)pyrimidine is sourced from PubChem (CID 90313689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).