2-[6-amino-2-(4-bromophenyl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]oxyethanol

C19H18BrN3O4 — CID 156704949

IUPAC2-[6-amino-2-(4-bromophenyl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]oxyethanol
SMILESCOc1ccccc1Oc1c(N)nc(-c2ccc(Br)cc2)nc1OCCO
InChIInChI=1S/C19H18BrN3O4/c1-25-14-4-2-3-5-15(14)27-16-17(21)22-18(23-19(16)26-11-10-24)12-6-8-13(20)9-7-12/h2-9,24H,10-11H2,1H3,(H2,21,22,23)
InChIKeyFKVIUDUVNSJZOD-UHFFFAOYSA-N
MW432.27 g/mol
LogP3.66
Rot. Bonds7

About 2-[6-amino-2-(4-bromophenyl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]oxyethanol

2-[6-amino-2-(4-bromophenyl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]oxyethanol (PubChem CID 156704949) has the molecular formula C19H18BrN3O4 and a molecular weight of 432.27 g/mol. Its IUPAC name is 2-[6-amino-2-(4-bromophenyl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]oxyethanol.

Molecular Properties

Compound Name2-[6-amino-2-(4-bromophenyl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]oxyethanol
PubChem CID156704949
Molecular FormulaC19H18BrN3O4
Molecular Weight432.27 g/mol
Exact Mass431.05
IUPAC Name2-[6-amino-2-(4-bromophenyl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]oxyethanol
SMILESCOc1ccccc1Oc1c(N)nc(-c2ccc(Br)cc2)nc1OCCO
InChIInChI=1S/C19H18BrN3O4/c1-25-14-4-2-3-5-15(14)27-16-17(21)22-18(23-19(16)26-11-10-24)12-6-8-13(20)9-7-12/h2-9,24H,10-11H2,1H3,(H2,21,22,23)
InChIKeyFKVIUDUVNSJZOD-UHFFFAOYSA-N
XLogP3.66
TPSA99.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.27
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-2-(4-bromophenyl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]oxyethanol?
The IUPAC name of 2-[6-amino-2-(4-bromophenyl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]oxyethanol (CID 156704949) is 2-[6-amino-2-(4-bromophenyl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]oxyethanol.
What is the SMILES notation for 2-[6-amino-2-(4-bromophenyl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]oxyethanol?
The canonical SMILES for 2-[6-amino-2-(4-bromophenyl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]oxyethanol is COc1ccccc1Oc1c(N)nc(-c2ccc(Br)cc2)nc1OCCO.
What is the InChIKey of 2-[6-amino-2-(4-bromophenyl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]oxyethanol?
The InChIKey is FKVIUDUVNSJZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O4/c1-25-14-4-2-3-5-15(14)27-16-17(21)22-18(23-19(16)26-11-10-24)12-6-8-13(20)9-7-12/h2-9,24H,10-11H2,1H3,(H2,21,22,23).
What are the key properties of 2-[6-amino-2-(4-bromophenyl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]oxyethanol?
2-[6-amino-2-(4-bromophenyl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]oxyethanol has a molecular weight of 432.27 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-2-(4-bromophenyl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]oxyethanol is sourced from PubChem (CID 156704949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).