3-[[3-(2-aminoethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one

C20H18BrF2N3O2 — CID 21089157

IUPAC3-[[3-(2-aminoethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
SMILESNCCc1cccc(Cn2cnc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
InChIInChI=1S/C20H18BrF2N3O2/c21-18-19(28-11-15-4-5-16(22)9-17(15)23)25-12-26(20(18)27)10-14-3-1-2-13(8-14)6-7-24/h1-5,8-9,12H,6-7,10-11,24H2
InChIKeyVJRANPJBLCARSS-UHFFFAOYSA-N
MW450.28 g/mol
LogP3.41
Rot. Bonds7

About 3-[[3-(2-aminoethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one

3-[[3-(2-aminoethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one (PubChem CID 21089157) has the molecular formula C20H18BrF2N3O2 and a molecular weight of 450.28 g/mol. Its IUPAC name is 3-[[3-(2-aminoethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[3-(2-aminoethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
PubChem CID21089157
Molecular FormulaC20H18BrF2N3O2
Molecular Weight450.28 g/mol
Exact Mass449.06
IUPAC Name3-[[3-(2-aminoethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
SMILESNCCc1cccc(Cn2cnc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
InChIInChI=1S/C20H18BrF2N3O2/c21-18-19(28-11-15-4-5-16(22)9-17(15)23)25-12-26(20(18)27)10-14-3-1-2-13(8-14)6-7-24/h1-5,8-9,12H,6-7,10-11,24H2
InChIKeyVJRANPJBLCARSS-UHFFFAOYSA-N
XLogP3.41
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.28
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-aminoethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
The IUPAC name of 3-[[3-(2-aminoethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one (CID 21089157) is 3-[[3-(2-aminoethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one.
What is the SMILES notation for 3-[[3-(2-aminoethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
The canonical SMILES for 3-[[3-(2-aminoethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one is NCCc1cccc(Cn2cnc(OCc3ccc(F)cc3F)c(Br)c2=O)c1.
What is the InChIKey of 3-[[3-(2-aminoethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
The InChIKey is VJRANPJBLCARSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF2N3O2/c21-18-19(28-11-15-4-5-16(22)9-17(15)23)25-12-26(20(18)27)10-14-3-1-2-13(8-14)6-7-24/h1-5,8-9,12H,6-7,10-11,24H2.
What are the key properties of 3-[[3-(2-aminoethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
3-[[3-(2-aminoethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one has a molecular weight of 450.28 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-aminoethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one is sourced from PubChem (CID 21089157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).