2-(benzylamino)-5-bromo-3-[(4-fluorophenyl)methyl]pyrimidin-4-one

C18H15BrFN3O — CID 58122389

IUPAC2-(benzylamino)-5-bromo-3-[(4-fluorophenyl)methyl]pyrimidin-4-one
SMILESO=c1c(Br)cnc(NCc2ccccc2)n1Cc1ccc(F)cc1
InChIInChI=1S/C18H15BrFN3O/c19-16-11-22-18(21-10-13-4-2-1-3-5-13)23(17(16)24)12-14-6-8-15(20)9-7-14/h1-9,11H,10,12H2,(H,21,22)
InChIKeyCUSQPWOGFTWBFW-UHFFFAOYSA-N
MW388.24 g/mol
LogP3.81
Rot. Bonds5

About 2-(benzylamino)-5-bromo-3-[(4-fluorophenyl)methyl]pyrimidin-4-one

2-(benzylamino)-5-bromo-3-[(4-fluorophenyl)methyl]pyrimidin-4-one (PubChem CID 58122389) has the molecular formula C18H15BrFN3O and a molecular weight of 388.24 g/mol. Its IUPAC name is 2-(benzylamino)-5-bromo-3-[(4-fluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-(benzylamino)-5-bromo-3-[(4-fluorophenyl)methyl]pyrimidin-4-one
PubChem CID58122389
Molecular FormulaC18H15BrFN3O
Molecular Weight388.24 g/mol
Exact Mass387.04
IUPAC Name2-(benzylamino)-5-bromo-3-[(4-fluorophenyl)methyl]pyrimidin-4-one
SMILESO=c1c(Br)cnc(NCc2ccccc2)n1Cc1ccc(F)cc1
InChIInChI=1S/C18H15BrFN3O/c19-16-11-22-18(21-10-13-4-2-1-3-5-13)23(17(16)24)12-14-6-8-15(20)9-7-14/h1-9,11H,10,12H2,(H,21,22)
InChIKeyCUSQPWOGFTWBFW-UHFFFAOYSA-N
XLogP3.81
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.24
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-5-bromo-3-[(4-fluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 2-(benzylamino)-5-bromo-3-[(4-fluorophenyl)methyl]pyrimidin-4-one (CID 58122389) is 2-(benzylamino)-5-bromo-3-[(4-fluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 2-(benzylamino)-5-bromo-3-[(4-fluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 2-(benzylamino)-5-bromo-3-[(4-fluorophenyl)methyl]pyrimidin-4-one is O=c1c(Br)cnc(NCc2ccccc2)n1Cc1ccc(F)cc1.
What is the InChIKey of 2-(benzylamino)-5-bromo-3-[(4-fluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is CUSQPWOGFTWBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFN3O/c19-16-11-22-18(21-10-13-4-2-1-3-5-13)23(17(16)24)12-14-6-8-15(20)9-7-14/h1-9,11H,10,12H2,(H,21,22).
What are the key properties of 2-(benzylamino)-5-bromo-3-[(4-fluorophenyl)methyl]pyrimidin-4-one?
2-(benzylamino)-5-bromo-3-[(4-fluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 388.24 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-5-bromo-3-[(4-fluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 58122389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).