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

C24H26BrF2N3O2 — CID 141127747

IUPAC4-[[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidin-1-yl]methyl]phenyl]methyl]morpholine
SMILESCC1N=C(OCc2ccc(F)cc2F)C(Br)=CN1Cc1cccc(CN2CCOCC2)c1
InChIInChI=1S/C24H26BrF2N3O2/c1-17-28-24(32-16-20-5-6-21(26)12-23(20)27)22(25)15-30(17)14-19-4-2-3-18(11-19)13-29-7-9-31-10-8-29/h2-6,11-12,15,17H,7-10,13-14,16H2,1H3
InChIKeyQCCNWTHOYNHHER-UHFFFAOYSA-N
MW506.39 g/mol
LogP4.81
Rot. Bonds6

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

4-[[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidin-1-yl]methyl]phenyl]methyl]morpholine (PubChem CID 141127747) has the molecular formula C24H26BrF2N3O2 and a molecular weight of 506.39 g/mol. Its IUPAC name is 4-[[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidin-1-yl]methyl]phenyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidin-1-yl]methyl]phenyl]methyl]morpholine
PubChem CID141127747
Molecular FormulaC24H26BrF2N3O2
Molecular Weight506.39 g/mol
Exact Mass505.12
IUPAC Name4-[[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidin-1-yl]methyl]phenyl]methyl]morpholine
SMILESCC1N=C(OCc2ccc(F)cc2F)C(Br)=CN1Cc1cccc(CN2CCOCC2)c1
InChIInChI=1S/C24H26BrF2N3O2/c1-17-28-24(32-16-20-5-6-21(26)12-23(20)27)22(25)15-30(17)14-19-4-2-3-18(11-19)13-29-7-9-31-10-8-29/h2-6,11-12,15,17H,7-10,13-14,16H2,1H3
InChIKeyQCCNWTHOYNHHER-UHFFFAOYSA-N
XLogP4.81
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.39
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidin-1-yl]methyl]phenyl]methyl]morpholine?
The IUPAC name of 4-[[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidin-1-yl]methyl]phenyl]methyl]morpholine (CID 141127747) is 4-[[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidin-1-yl]methyl]phenyl]methyl]morpholine.
What is the SMILES notation for 4-[[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidin-1-yl]methyl]phenyl]methyl]morpholine?
The canonical SMILES for 4-[[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidin-1-yl]methyl]phenyl]methyl]morpholine is CC1N=C(OCc2ccc(F)cc2F)C(Br)=CN1Cc1cccc(CN2CCOCC2)c1.
What is the InChIKey of 4-[[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidin-1-yl]methyl]phenyl]methyl]morpholine?
The InChIKey is QCCNWTHOYNHHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrF2N3O2/c1-17-28-24(32-16-20-5-6-21(26)12-23(20)27)22(25)15-30(17)14-19-4-2-3-18(11-19)13-29-7-9-31-10-8-29/h2-6,11-12,15,17H,7-10,13-14,16H2,1H3.
What are the key properties of 4-[[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidin-1-yl]methyl]phenyl]methyl]morpholine?
4-[[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidin-1-yl]methyl]phenyl]methyl]morpholine has a molecular weight of 506.39 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidin-1-yl]methyl]phenyl]methyl]morpholine is sourced from PubChem (CID 141127747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).