1-[(4-bromophenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one

C23H18BrFN4OS — CID 18470246

IUPAC1-[(4-bromophenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
SMILESO=c1nc(SCc2ccc(F)cc2)n(Cc2ccc(Br)cc2)cc1Cc1cncnc1
InChIInChI=1S/C23H18BrFN4OS/c24-20-5-1-16(2-6-20)12-29-13-19(9-18-10-26-15-27-11-18)22(30)28-23(29)31-14-17-3-7-21(25)8-4-17/h1-8,10-11,13,15H,9,12,14H2
InChIKeyCEWHNOZPKRLQBO-UHFFFAOYSA-N
MW497.39 g/mol
LogP4.87
Rot. Bonds7

About 1-[(4-bromophenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one

1-[(4-bromophenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one (PubChem CID 18470246) has the molecular formula C23H18BrFN4OS and a molecular weight of 497.39 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
PubChem CID18470246
Molecular FormulaC23H18BrFN4OS
Molecular Weight497.39 g/mol
Exact Mass496.04
IUPAC Name1-[(4-bromophenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
SMILESO=c1nc(SCc2ccc(F)cc2)n(Cc2ccc(Br)cc2)cc1Cc1cncnc1
InChIInChI=1S/C23H18BrFN4OS/c24-20-5-1-16(2-6-20)12-29-13-19(9-18-10-26-15-27-11-18)22(30)28-23(29)31-14-17-3-7-21(25)8-4-17/h1-8,10-11,13,15H,9,12,14H2
InChIKeyCEWHNOZPKRLQBO-UHFFFAOYSA-N
XLogP4.87
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.39
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
The IUPAC name of 1-[(4-bromophenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one (CID 18470246) is 1-[(4-bromophenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one is O=c1nc(SCc2ccc(F)cc2)n(Cc2ccc(Br)cc2)cc1Cc1cncnc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
The InChIKey is CEWHNOZPKRLQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrFN4OS/c24-20-5-1-16(2-6-20)12-29-13-19(9-18-10-26-15-27-11-18)22(30)28-23(29)31-14-17-3-7-21(25)8-4-17/h1-8,10-11,13,15H,9,12,14H2.
What are the key properties of 1-[(4-bromophenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
1-[(4-bromophenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one has a molecular weight of 497.39 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 18470246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).