5-bromo-3-[(3-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-one

C16H18BrFN4O — CID 21089598

IUPAC5-bromo-3-[(3-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-one
SMILESCN1CCN(c2ncn(Cc3cccc(F)c3)c(=O)c2Br)CC1
InChIInChI=1S/C16H18BrFN4O/c1-20-5-7-21(8-6-20)15-14(17)16(23)22(11-19-15)10-12-3-2-4-13(18)9-12/h2-4,9,11H,5-8,10H2,1H3
InChIKeyLVAIXOMPUDRKFG-UHFFFAOYSA-N
MW381.25 g/mol
LogP1.95
Rot. Bonds3

About 5-bromo-3-[(3-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-one

5-bromo-3-[(3-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-one (PubChem CID 21089598) has the molecular formula C16H18BrFN4O and a molecular weight of 381.25 g/mol. Its IUPAC name is 5-bromo-3-[(3-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[(3-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-one
PubChem CID21089598
Molecular FormulaC16H18BrFN4O
Molecular Weight381.25 g/mol
Exact Mass380.06
IUPAC Name5-bromo-3-[(3-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-one
SMILESCN1CCN(c2ncn(Cc3cccc(F)c3)c(=O)c2Br)CC1
InChIInChI=1S/C16H18BrFN4O/c1-20-5-7-21(8-6-20)15-14(17)16(23)22(11-19-15)10-12-3-2-4-13(18)9-12/h2-4,9,11H,5-8,10H2,1H3
InChIKeyLVAIXOMPUDRKFG-UHFFFAOYSA-N
XLogP1.95
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.25
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 9657452
CID 9657452
CID 25884627
CID 25884627
CID 4318557
CID 4318557
CID 8908783
CID 8908783
CID 25884761
CID 25884761
CID 30462951
CID 30462951
CID 126945061
CID 126945061
CID 10982061
CID 10982061
CID 21089577
CID 21089577
CID 21089582
CID 21089582
CID 21089584
CID 21089584
CID 21089586
CID 21089586

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(3-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[(3-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-one (CID 21089598) is 5-bromo-3-[(3-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[(3-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[(3-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-one is CN1CCN(c2ncn(Cc3cccc(F)c3)c(=O)c2Br)CC1.
What is the InChIKey of 5-bromo-3-[(3-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-one?
The InChIKey is LVAIXOMPUDRKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN4O/c1-20-5-7-21(8-6-20)15-14(17)16(23)22(11-19-15)10-12-3-2-4-13(18)9-12/h2-4,9,11H,5-8,10H2,1H3.
What are the key properties of 5-bromo-3-[(3-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-one?
5-bromo-3-[(3-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-one has a molecular weight of 381.25 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(3-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-one is sourced from PubChem (CID 21089598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).