2-[4-[3-(bromomethyl)phenoxy]-6-methoxypyrimidin-5-yl]-3-methoxyprop-2-enoic acid

C16H15BrN2O5 — CID 67742292

IUPAC2-[4-[3-(bromomethyl)phenoxy]-6-methoxypyrimidin-5-yl]-3-methoxyprop-2-enoic acid
SMILESCOC=C(C(=O)O)c1c(OC)ncnc1Oc1cccc(CBr)c1
InChIInChI=1S/C16H15BrN2O5/c1-22-8-12(16(20)21)13-14(23-2)18-9-19-15(13)24-11-5-3-4-10(6-11)7-17/h3-6,8-9H,7H2,1-2H3,(H,20,21)
InChIKeyLGQVDWFXNCXWFQ-UHFFFAOYSA-N
MW395.21 g/mol
LogP3.24
Rot. Bonds7

About 2-[4-[3-(bromomethyl)phenoxy]-6-methoxypyrimidin-5-yl]-3-methoxyprop-2-enoic acid

2-[4-[3-(bromomethyl)phenoxy]-6-methoxypyrimidin-5-yl]-3-methoxyprop-2-enoic acid (PubChem CID 67742292) has the molecular formula C16H15BrN2O5 and a molecular weight of 395.21 g/mol. Its IUPAC name is 2-[4-[3-(bromomethyl)phenoxy]-6-methoxypyrimidin-5-yl]-3-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name2-[4-[3-(bromomethyl)phenoxy]-6-methoxypyrimidin-5-yl]-3-methoxyprop-2-enoic acid
PubChem CID67742292
Molecular FormulaC16H15BrN2O5
Molecular Weight395.21 g/mol
Exact Mass394.02
IUPAC Name2-[4-[3-(bromomethyl)phenoxy]-6-methoxypyrimidin-5-yl]-3-methoxyprop-2-enoic acid
SMILESCOC=C(C(=O)O)c1c(OC)ncnc1Oc1cccc(CBr)c1
InChIInChI=1S/C16H15BrN2O5/c1-22-8-12(16(20)21)13-14(23-2)18-9-19-15(13)24-11-5-3-4-10(6-11)7-17/h3-6,8-9H,7H2,1-2H3,(H,20,21)
InChIKeyLGQVDWFXNCXWFQ-UHFFFAOYSA-N
XLogP3.24
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.21
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(bromomethyl)phenoxy]-6-methoxypyrimidin-5-yl]-3-methoxyprop-2-enoic acid?
The IUPAC name of 2-[4-[3-(bromomethyl)phenoxy]-6-methoxypyrimidin-5-yl]-3-methoxyprop-2-enoic acid (CID 67742292) is 2-[4-[3-(bromomethyl)phenoxy]-6-methoxypyrimidin-5-yl]-3-methoxyprop-2-enoic acid.
What is the SMILES notation for 2-[4-[3-(bromomethyl)phenoxy]-6-methoxypyrimidin-5-yl]-3-methoxyprop-2-enoic acid?
The canonical SMILES for 2-[4-[3-(bromomethyl)phenoxy]-6-methoxypyrimidin-5-yl]-3-methoxyprop-2-enoic acid is COC=C(C(=O)O)c1c(OC)ncnc1Oc1cccc(CBr)c1.
What is the InChIKey of 2-[4-[3-(bromomethyl)phenoxy]-6-methoxypyrimidin-5-yl]-3-methoxyprop-2-enoic acid?
The InChIKey is LGQVDWFXNCXWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O5/c1-22-8-12(16(20)21)13-14(23-2)18-9-19-15(13)24-11-5-3-4-10(6-11)7-17/h3-6,8-9H,7H2,1-2H3,(H,20,21).
What are the key properties of 2-[4-[3-(bromomethyl)phenoxy]-6-methoxypyrimidin-5-yl]-3-methoxyprop-2-enoic acid?
2-[4-[3-(bromomethyl)phenoxy]-6-methoxypyrimidin-5-yl]-3-methoxyprop-2-enoic acid has a molecular weight of 395.21 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(bromomethyl)phenoxy]-6-methoxypyrimidin-5-yl]-3-methoxyprop-2-enoic acid is sourced from PubChem (CID 67742292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).