2-[5,6-bis(phenylmethoxy)pyrimidin-4-yl]-3-(4-bromo-3-fluorophenyl)propanoic acid

C27H22BrFN2O4 — CID 146571106

IUPAC2-[5,6-bis(phenylmethoxy)pyrimidin-4-yl]-3-(4-bromo-3-fluorophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(Br)c(F)c1)c1ncnc(OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C27H22BrFN2O4/c28-22-12-11-20(14-23(22)29)13-21(27(32)33)24-25(34-15-18-7-3-1-4-8-18)26(31-17-30-24)35-16-19-9-5-2-6-10-19/h1-12,14,17,21H,13,15-16H2,(H,32,33)
InChIKeyOWERZYKONAOUPN-UHFFFAOYSA-N
MW537.39 g/mol
LogP5.95
Rot. Bonds10

About 2-[5,6-bis(phenylmethoxy)pyrimidin-4-yl]-3-(4-bromo-3-fluorophenyl)propanoic acid

2-[5,6-bis(phenylmethoxy)pyrimidin-4-yl]-3-(4-bromo-3-fluorophenyl)propanoic acid (PubChem CID 146571106) has the molecular formula C27H22BrFN2O4 and a molecular weight of 537.39 g/mol. Its IUPAC name is 2-[5,6-bis(phenylmethoxy)pyrimidin-4-yl]-3-(4-bromo-3-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[5,6-bis(phenylmethoxy)pyrimidin-4-yl]-3-(4-bromo-3-fluorophenyl)propanoic acid
PubChem CID146571106
Molecular FormulaC27H22BrFN2O4
Molecular Weight537.39 g/mol
Exact Mass536.07
IUPAC Name2-[5,6-bis(phenylmethoxy)pyrimidin-4-yl]-3-(4-bromo-3-fluorophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(Br)c(F)c1)c1ncnc(OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C27H22BrFN2O4/c28-22-12-11-20(14-23(22)29)13-21(27(32)33)24-25(34-15-18-7-3-1-4-8-18)26(31-17-30-24)35-16-19-9-5-2-6-10-19/h1-12,14,17,21H,13,15-16H2,(H,32,33)
InChIKeyOWERZYKONAOUPN-UHFFFAOYSA-N
XLogP5.95
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.39
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5,6-bis(phenylmethoxy)pyrimidin-4-yl]-3-(4-bromo-3-fluorophenyl)propanoic acid?
The IUPAC name of 2-[5,6-bis(phenylmethoxy)pyrimidin-4-yl]-3-(4-bromo-3-fluorophenyl)propanoic acid (CID 146571106) is 2-[5,6-bis(phenylmethoxy)pyrimidin-4-yl]-3-(4-bromo-3-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-[5,6-bis(phenylmethoxy)pyrimidin-4-yl]-3-(4-bromo-3-fluorophenyl)propanoic acid?
The canonical SMILES for 2-[5,6-bis(phenylmethoxy)pyrimidin-4-yl]-3-(4-bromo-3-fluorophenyl)propanoic acid is O=C(O)C(Cc1ccc(Br)c(F)c1)c1ncnc(OCc2ccccc2)c1OCc1ccccc1.
What is the InChIKey of 2-[5,6-bis(phenylmethoxy)pyrimidin-4-yl]-3-(4-bromo-3-fluorophenyl)propanoic acid?
The InChIKey is OWERZYKONAOUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrFN2O4/c28-22-12-11-20(14-23(22)29)13-21(27(32)33)24-25(34-15-18-7-3-1-4-8-18)26(31-17-30-24)35-16-19-9-5-2-6-10-19/h1-12,14,17,21H,13,15-16H2,(H,32,33).
What are the key properties of 2-[5,6-bis(phenylmethoxy)pyrimidin-4-yl]-3-(4-bromo-3-fluorophenyl)propanoic acid?
2-[5,6-bis(phenylmethoxy)pyrimidin-4-yl]-3-(4-bromo-3-fluorophenyl)propanoic acid has a molecular weight of 537.39 g/mol, XLogP of 5.95, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-bis(phenylmethoxy)pyrimidin-4-yl]-3-(4-bromo-3-fluorophenyl)propanoic acid is sourced from PubChem (CID 146571106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).