4-[4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidin-1-yl]-3,5-difluorophenyl]morpholine

C22H20BrF4N3O2 — CID 141127751

IUPAC4-[4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidin-1-yl]-3,5-difluorophenyl]morpholine
SMILESCC1N=C(OCc2ccc(F)cc2F)C(Br)=CN1c1c(F)cc(N2CCOCC2)cc1F
InChIInChI=1S/C22H20BrF4N3O2/c1-13-28-22(32-12-14-2-3-15(24)8-18(14)25)17(23)11-30(13)21-19(26)9-16(10-20(21)27)29-4-6-31-7-5-29/h2-3,8-11,13H,4-7,12H2,1H3
InChIKeyYAFMKYIPIRCALP-UHFFFAOYSA-N
MW514.32 g/mol
LogP5.10
Rot. Bonds4

About 4-[4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidin-1-yl]-3,5-difluorophenyl]morpholine

4-[4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidin-1-yl]-3,5-difluorophenyl]morpholine (PubChem CID 141127751) has the molecular formula C22H20BrF4N3O2 and a molecular weight of 514.32 g/mol. Its IUPAC name is 4-[4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidin-1-yl]-3,5-difluorophenyl]morpholine.

Molecular Properties

Compound Name4-[4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidin-1-yl]-3,5-difluorophenyl]morpholine
PubChem CID141127751
Molecular FormulaC22H20BrF4N3O2
Molecular Weight514.32 g/mol
Exact Mass513.07
IUPAC Name4-[4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidin-1-yl]-3,5-difluorophenyl]morpholine
SMILESCC1N=C(OCc2ccc(F)cc2F)C(Br)=CN1c1c(F)cc(N2CCOCC2)cc1F
InChIInChI=1S/C22H20BrF4N3O2/c1-13-28-22(32-12-14-2-3-15(24)8-18(14)25)17(23)11-30(13)21-19(26)9-16(10-20(21)27)29-4-6-31-7-5-29/h2-3,8-11,13H,4-7,12H2,1H3
InChIKeyYAFMKYIPIRCALP-UHFFFAOYSA-N
XLogP5.10
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.32
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidin-1-yl]-3,5-difluorophenyl]morpholine?
The IUPAC name of 4-[4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidin-1-yl]-3,5-difluorophenyl]morpholine (CID 141127751) is 4-[4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidin-1-yl]-3,5-difluorophenyl]morpholine.
What is the SMILES notation for 4-[4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidin-1-yl]-3,5-difluorophenyl]morpholine?
The canonical SMILES for 4-[4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidin-1-yl]-3,5-difluorophenyl]morpholine is CC1N=C(OCc2ccc(F)cc2F)C(Br)=CN1c1c(F)cc(N2CCOCC2)cc1F.
What is the InChIKey of 4-[4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidin-1-yl]-3,5-difluorophenyl]morpholine?
The InChIKey is YAFMKYIPIRCALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrF4N3O2/c1-13-28-22(32-12-14-2-3-15(24)8-18(14)25)17(23)11-30(13)21-19(26)9-16(10-20(21)27)29-4-6-31-7-5-29/h2-3,8-11,13H,4-7,12H2,1H3.
What are the key properties of 4-[4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidin-1-yl]-3,5-difluorophenyl]morpholine?
4-[4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidin-1-yl]-3,5-difluorophenyl]morpholine has a molecular weight of 514.32 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidin-1-yl]-3,5-difluorophenyl]morpholine is sourced from PubChem (CID 141127751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).