5-bromo-3-[(3-fluorophenyl)methyl]-6-[(3-fluorophenyl)methylamino]pyrimidin-4-one

C18H14BrF2N3O — CID 21089584

IUPAC5-bromo-3-[(3-fluorophenyl)methyl]-6-[(3-fluorophenyl)methylamino]pyrimidin-4-one
SMILESO=c1c(Br)c(NCc2cccc(F)c2)ncn1Cc1cccc(F)c1
InChIInChI=1S/C18H14BrF2N3O/c19-16-17(22-9-12-3-1-5-14(20)7-12)23-11-24(18(16)25)10-13-4-2-6-15(21)8-13/h1-8,11,22H,9-10H2
InChIKeyXSRYUZMGLTXPBU-UHFFFAOYSA-N
MW406.23 g/mol
LogP3.94
Rot. Bonds5

About 5-bromo-3-[(3-fluorophenyl)methyl]-6-[(3-fluorophenyl)methylamino]pyrimidin-4-one

5-bromo-3-[(3-fluorophenyl)methyl]-6-[(3-fluorophenyl)methylamino]pyrimidin-4-one (PubChem CID 21089584) has the molecular formula C18H14BrF2N3O and a molecular weight of 406.23 g/mol. Its IUPAC name is 5-bromo-3-[(3-fluorophenyl)methyl]-6-[(3-fluorophenyl)methylamino]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[(3-fluorophenyl)methyl]-6-[(3-fluorophenyl)methylamino]pyrimidin-4-one
PubChem CID21089584
Molecular FormulaC18H14BrF2N3O
Molecular Weight406.23 g/mol
Exact Mass405.03
IUPAC Name5-bromo-3-[(3-fluorophenyl)methyl]-6-[(3-fluorophenyl)methylamino]pyrimidin-4-one
SMILESO=c1c(Br)c(NCc2cccc(F)c2)ncn1Cc1cccc(F)c1
InChIInChI=1S/C18H14BrF2N3O/c19-16-17(22-9-12-3-1-5-14(20)7-12)23-11-24(18(16)25)10-13-4-2-6-15(21)8-13/h1-8,11,22H,9-10H2
InChIKeyXSRYUZMGLTXPBU-UHFFFAOYSA-N
XLogP3.94
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.23
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(3-fluorophenyl)methyl]-6-[(3-fluorophenyl)methylamino]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[(3-fluorophenyl)methyl]-6-[(3-fluorophenyl)methylamino]pyrimidin-4-one (CID 21089584) is 5-bromo-3-[(3-fluorophenyl)methyl]-6-[(3-fluorophenyl)methylamino]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[(3-fluorophenyl)methyl]-6-[(3-fluorophenyl)methylamino]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[(3-fluorophenyl)methyl]-6-[(3-fluorophenyl)methylamino]pyrimidin-4-one is O=c1c(Br)c(NCc2cccc(F)c2)ncn1Cc1cccc(F)c1.
What is the InChIKey of 5-bromo-3-[(3-fluorophenyl)methyl]-6-[(3-fluorophenyl)methylamino]pyrimidin-4-one?
The InChIKey is XSRYUZMGLTXPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF2N3O/c19-16-17(22-9-12-3-1-5-14(20)7-12)23-11-24(18(16)25)10-13-4-2-6-15(21)8-13/h1-8,11,22H,9-10H2.
What are the key properties of 5-bromo-3-[(3-fluorophenyl)methyl]-6-[(3-fluorophenyl)methylamino]pyrimidin-4-one?
5-bromo-3-[(3-fluorophenyl)methyl]-6-[(3-fluorophenyl)methylamino]pyrimidin-4-one has a molecular weight of 406.23 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(3-fluorophenyl)methyl]-6-[(3-fluorophenyl)methylamino]pyrimidin-4-one is sourced from PubChem (CID 21089584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).