methyl 2-[4-[4-(4-bromophenyl)pyrimidin-2-yl]phenoxy]acetate

C19H15BrN2O3 — CID 1475120

IUPACmethyl 2-[4-[4-(4-bromophenyl)pyrimidin-2-yl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(-c2nccc(-c3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C19H15BrN2O3/c1-24-18(23)12-25-16-8-4-14(5-9-16)19-21-11-10-17(22-19)13-2-6-15(20)7-3-13/h2-11H,12H2,1H3
InChIKeyWVEVABVAPWDNEC-UHFFFAOYSA-N
MW399.24 g/mol
LogP4.12
Rot. Bonds5

About methyl 2-[4-[4-(4-bromophenyl)pyrimidin-2-yl]phenoxy]acetate

methyl 2-[4-[4-(4-bromophenyl)pyrimidin-2-yl]phenoxy]acetate (PubChem CID 1475120) has the molecular formula C19H15BrN2O3 and a molecular weight of 399.24 g/mol. Its IUPAC name is methyl 2-[4-[4-(4-bromophenyl)pyrimidin-2-yl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(4-bromophenyl)pyrimidin-2-yl]phenoxy]acetate
PubChem CID1475120
Molecular FormulaC19H15BrN2O3
Molecular Weight399.24 g/mol
Exact Mass398.03
IUPAC Namemethyl 2-[4-[4-(4-bromophenyl)pyrimidin-2-yl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(-c2nccc(-c3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C19H15BrN2O3/c1-24-18(23)12-25-16-8-4-14(5-9-16)19-21-11-10-17(22-19)13-2-6-15(20)7-3-13/h2-11H,12H2,1H3
InChIKeyWVEVABVAPWDNEC-UHFFFAOYSA-N
XLogP4.12
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.24
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(4-bromophenyl)pyrimidin-2-yl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[4-(4-bromophenyl)pyrimidin-2-yl]phenoxy]acetate (CID 1475120) is methyl 2-[4-[4-(4-bromophenyl)pyrimidin-2-yl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[4-(4-bromophenyl)pyrimidin-2-yl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[4-(4-bromophenyl)pyrimidin-2-yl]phenoxy]acetate is COC(=O)COc1ccc(-c2nccc(-c3ccc(Br)cc3)n2)cc1.
What is the InChIKey of methyl 2-[4-[4-(4-bromophenyl)pyrimidin-2-yl]phenoxy]acetate?
The InChIKey is WVEVABVAPWDNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O3/c1-24-18(23)12-25-16-8-4-14(5-9-16)19-21-11-10-17(22-19)13-2-6-15(20)7-3-13/h2-11H,12H2,1H3.
What are the key properties of methyl 2-[4-[4-(4-bromophenyl)pyrimidin-2-yl]phenoxy]acetate?
methyl 2-[4-[4-(4-bromophenyl)pyrimidin-2-yl]phenoxy]acetate has a molecular weight of 399.24 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(4-bromophenyl)pyrimidin-2-yl]phenoxy]acetate is sourced from PubChem (CID 1475120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).