3-(2-amino-1-phenylethyl)-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one

C19H16BrF2N3O2 — CID 21089178

IUPAC3-(2-amino-1-phenylethyl)-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
SMILESNCC(c1ccccc1)n1cnc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C19H16BrF2N3O2/c20-17-18(27-10-13-6-7-14(21)8-15(13)22)24-11-25(19(17)26)16(9-23)12-4-2-1-3-5-12/h1-8,11,16H,9-10,23H2
InChIKeyVKAPUVFGDWIBSB-UHFFFAOYSA-N
MW436.26 g/mol
LogP3.41
Rot. Bonds6

About 3-(2-amino-1-phenylethyl)-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one

3-(2-amino-1-phenylethyl)-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one (PubChem CID 21089178) has the molecular formula C19H16BrF2N3O2 and a molecular weight of 436.26 g/mol. Its IUPAC name is 3-(2-amino-1-phenylethyl)-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-amino-1-phenylethyl)-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
PubChem CID21089178
Molecular FormulaC19H16BrF2N3O2
Molecular Weight436.26 g/mol
Exact Mass435.04
IUPAC Name3-(2-amino-1-phenylethyl)-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
SMILESNCC(c1ccccc1)n1cnc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C19H16BrF2N3O2/c20-17-18(27-10-13-6-7-14(21)8-15(13)22)24-11-25(19(17)26)16(9-23)12-4-2-1-3-5-12/h1-8,11,16H,9-10,23H2
InChIKeyVKAPUVFGDWIBSB-UHFFFAOYSA-N
XLogP3.41
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.26
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-(2-amino-1-phenylethyl)-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
The IUPAC name of 3-(2-amino-1-phenylethyl)-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one (CID 21089178) is 3-(2-amino-1-phenylethyl)-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one.
What is the SMILES notation for 3-(2-amino-1-phenylethyl)-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
The canonical SMILES for 3-(2-amino-1-phenylethyl)-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one is NCC(c1ccccc1)n1cnc(OCc2ccc(F)cc2F)c(Br)c1=O.
What is the InChIKey of 3-(2-amino-1-phenylethyl)-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
The InChIKey is VKAPUVFGDWIBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF2N3O2/c20-17-18(27-10-13-6-7-14(21)8-15(13)22)24-11-25(19(17)26)16(9-23)12-4-2-1-3-5-12/h1-8,11,16H,9-10,23H2.
What are the key properties of 3-(2-amino-1-phenylethyl)-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
3-(2-amino-1-phenylethyl)-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one has a molecular weight of 436.26 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1-phenylethyl)-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one is sourced from PubChem (CID 21089178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).