2-[2-(4,6-dimethoxypyrimidin-2-yl)oxy-2-phenylethyl]-1,3-benzoxazole

C21H19N3O4 — CID 3281371

IUPAC2-[2-(4,6-dimethoxypyrimidin-2-yl)oxy-2-phenylethyl]-1,3-benzoxazole
SMILESCOc1cc(OC)nc(OC(Cc2nc3ccccc3o2)c2ccccc2)n1
InChIInChI=1S/C21H19N3O4/c1-25-18-13-19(26-2)24-21(23-18)28-17(14-8-4-3-5-9-14)12-20-22-15-10-6-7-11-16(15)27-20/h3-11,13,17H,12H2,1-2H3
InChIKeyBRRKMZSGUVKDGA-UHFFFAOYSA-N
MW377.40 g/mol
LogP4.00
Rot. Bonds7

About 2-[2-(4,6-dimethoxypyrimidin-2-yl)oxy-2-phenylethyl]-1,3-benzoxazole

2-[2-(4,6-dimethoxypyrimidin-2-yl)oxy-2-phenylethyl]-1,3-benzoxazole (PubChem CID 3281371) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-[2-(4,6-dimethoxypyrimidin-2-yl)oxy-2-phenylethyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-(4,6-dimethoxypyrimidin-2-yl)oxy-2-phenylethyl]-1,3-benzoxazole
PubChem CID3281371
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name2-[2-(4,6-dimethoxypyrimidin-2-yl)oxy-2-phenylethyl]-1,3-benzoxazole
SMILESCOc1cc(OC)nc(OC(Cc2nc3ccccc3o2)c2ccccc2)n1
InChIInChI=1S/C21H19N3O4/c1-25-18-13-19(26-2)24-21(23-18)28-17(14-8-4-3-5-9-14)12-20-22-15-10-6-7-11-16(15)27-20/h3-11,13,17H,12H2,1-2H3
InChIKeyBRRKMZSGUVKDGA-UHFFFAOYSA-N
XLogP4.00
TPSA79.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,6-dimethoxypyrimidin-2-yl)oxy-2-phenylethyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-(4,6-dimethoxypyrimidin-2-yl)oxy-2-phenylethyl]-1,3-benzoxazole (CID 3281371) is 2-[2-(4,6-dimethoxypyrimidin-2-yl)oxy-2-phenylethyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-(4,6-dimethoxypyrimidin-2-yl)oxy-2-phenylethyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-(4,6-dimethoxypyrimidin-2-yl)oxy-2-phenylethyl]-1,3-benzoxazole is COc1cc(OC)nc(OC(Cc2nc3ccccc3o2)c2ccccc2)n1.
What is the InChIKey of 2-[2-(4,6-dimethoxypyrimidin-2-yl)oxy-2-phenylethyl]-1,3-benzoxazole?
The InChIKey is BRRKMZSGUVKDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-25-18-13-19(26-2)24-21(23-18)28-17(14-8-4-3-5-9-14)12-20-22-15-10-6-7-11-16(15)27-20/h3-11,13,17H,12H2,1-2H3.
What are the key properties of 2-[2-(4,6-dimethoxypyrimidin-2-yl)oxy-2-phenylethyl]-1,3-benzoxazole?
2-[2-(4,6-dimethoxypyrimidin-2-yl)oxy-2-phenylethyl]-1,3-benzoxazole has a molecular weight of 377.40 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,6-dimethoxypyrimidin-2-yl)oxy-2-phenylethyl]-1,3-benzoxazole is sourced from PubChem (CID 3281371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).