2-benzylimino-5-bromo-3-[(4-fluorophenyl)methyl]-1-methylpyrimidin-4-one

C19H17BrFN3O — CID 58122350

IUPAC2-benzylimino-5-bromo-3-[(4-fluorophenyl)methyl]-1-methylpyrimidin-4-one
SMILESCn1cc(Br)c(=O)n(Cc2ccc(F)cc2)/c1=N/Cc1ccccc1
InChIInChI=1S/C19H17BrFN3O/c1-23-13-17(20)18(25)24(12-15-7-9-16(21)10-8-15)19(23)22-11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3/b22-19+
InChIKeyMVLDYRFLOLRULJ-ZBJSNUHESA-N
MW402.27 g/mol
LogP3.24
Rot. Bonds4

About 2-benzylimino-5-bromo-3-[(4-fluorophenyl)methyl]-1-methylpyrimidin-4-one

2-benzylimino-5-bromo-3-[(4-fluorophenyl)methyl]-1-methylpyrimidin-4-one (PubChem CID 58122350) has the molecular formula C19H17BrFN3O and a molecular weight of 402.27 g/mol. Its IUPAC name is 2-benzylimino-5-bromo-3-[(4-fluorophenyl)methyl]-1-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-benzylimino-5-bromo-3-[(4-fluorophenyl)methyl]-1-methylpyrimidin-4-one
PubChem CID58122350
Molecular FormulaC19H17BrFN3O
Molecular Weight402.27 g/mol
Exact Mass401.05
IUPAC Name2-benzylimino-5-bromo-3-[(4-fluorophenyl)methyl]-1-methylpyrimidin-4-one
SMILESCn1cc(Br)c(=O)n(Cc2ccc(F)cc2)/c1=N/Cc1ccccc1
InChIInChI=1S/C19H17BrFN3O/c1-23-13-17(20)18(25)24(12-15-7-9-16(21)10-8-15)19(23)22-11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3/b22-19+
InChIKeyMVLDYRFLOLRULJ-ZBJSNUHESA-N
XLogP3.24
TPSA39.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.27
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzylimino-5-bromo-3-[(4-fluorophenyl)methyl]-1-methylpyrimidin-4-one?
The IUPAC name of 2-benzylimino-5-bromo-3-[(4-fluorophenyl)methyl]-1-methylpyrimidin-4-one (CID 58122350) is 2-benzylimino-5-bromo-3-[(4-fluorophenyl)methyl]-1-methylpyrimidin-4-one.
What is the SMILES notation for 2-benzylimino-5-bromo-3-[(4-fluorophenyl)methyl]-1-methylpyrimidin-4-one?
The canonical SMILES for 2-benzylimino-5-bromo-3-[(4-fluorophenyl)methyl]-1-methylpyrimidin-4-one is Cn1cc(Br)c(=O)n(Cc2ccc(F)cc2)/c1=N/Cc1ccccc1.
What is the InChIKey of 2-benzylimino-5-bromo-3-[(4-fluorophenyl)methyl]-1-methylpyrimidin-4-one?
The InChIKey is MVLDYRFLOLRULJ-ZBJSNUHESA-N. The full InChI is InChI=1S/C19H17BrFN3O/c1-23-13-17(20)18(25)24(12-15-7-9-16(21)10-8-15)19(23)22-11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3/b22-19+.
What are the key properties of 2-benzylimino-5-bromo-3-[(4-fluorophenyl)methyl]-1-methylpyrimidin-4-one?
2-benzylimino-5-bromo-3-[(4-fluorophenyl)methyl]-1-methylpyrimidin-4-one has a molecular weight of 402.27 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylimino-5-bromo-3-[(4-fluorophenyl)methyl]-1-methylpyrimidin-4-one is sourced from PubChem (CID 58122350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).