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

C24H20BrFN4OS — CID 18470260

IUPAC1-[2-(4-bromophenyl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
SMILESO=c1nc(SCc2ccc(F)cc2)n(CCc2ccc(Br)cc2)cc1Cc1cncnc1
InChIInChI=1S/C24H20BrFN4OS/c25-21-5-1-17(2-6-21)9-10-30-14-20(11-19-12-27-16-28-13-19)23(31)29-24(30)32-15-18-3-7-22(26)8-4-18/h1-8,12-14,16H,9-11,15H2
InChIKeySFIYRZJZOIHBIP-UHFFFAOYSA-N
MW511.42 g/mol
LogP5.06
Rot. Bonds8

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

1-[2-(4-bromophenyl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one (PubChem CID 18470260) has the molecular formula C24H20BrFN4OS and a molecular weight of 511.42 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
PubChem CID18470260
Molecular FormulaC24H20BrFN4OS
Molecular Weight511.42 g/mol
Exact Mass510.05
IUPAC Name1-[2-(4-bromophenyl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
SMILESO=c1nc(SCc2ccc(F)cc2)n(CCc2ccc(Br)cc2)cc1Cc1cncnc1
InChIInChI=1S/C24H20BrFN4OS/c25-21-5-1-17(2-6-21)9-10-30-14-20(11-19-12-27-16-28-13-19)23(31)29-24(30)32-15-18-3-7-22(26)8-4-18/h1-8,12-14,16H,9-11,15H2
InChIKeySFIYRZJZOIHBIP-UHFFFAOYSA-N
XLogP5.06
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.42
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
The IUPAC name of 1-[2-(4-bromophenyl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one (CID 18470260) is 1-[2-(4-bromophenyl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 1-[2-(4-bromophenyl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 1-[2-(4-bromophenyl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one is O=c1nc(SCc2ccc(F)cc2)n(CCc2ccc(Br)cc2)cc1Cc1cncnc1.
What is the InChIKey of 1-[2-(4-bromophenyl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
The InChIKey is SFIYRZJZOIHBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrFN4OS/c25-21-5-1-17(2-6-21)9-10-30-14-20(11-19-12-27-16-28-13-19)23(31)29-24(30)32-15-18-3-7-22(26)8-4-18/h1-8,12-14,16H,9-11,15H2.
What are the key properties of 1-[2-(4-bromophenyl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
1-[2-(4-bromophenyl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one has a molecular weight of 511.42 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 18470260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).