2-[2-[4-(4-fluorophenoxy)phenyl]ethyl]-1-methyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one

C24H21FN4O2 — CID 67773629

IUPAC2-[2-[4-(4-fluorophenoxy)phenyl]ethyl]-1-methyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
SMILESCn1cc(Cc2cncnc2)c(=O)nc1CCc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C24H21FN4O2/c1-29-15-19(12-18-13-26-16-27-14-18)24(30)28-23(29)11-4-17-2-7-21(8-3-17)31-22-9-5-20(25)6-10-22/h2-3,5-10,13-16H,4,11-12H2,1H3
InChIKeyUBASXEDVOBVYCB-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.88
Rot. Bonds7

About 2-[2-[4-(4-fluorophenoxy)phenyl]ethyl]-1-methyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one

2-[2-[4-(4-fluorophenoxy)phenyl]ethyl]-1-methyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one (PubChem CID 67773629) has the molecular formula C24H21FN4O2 and a molecular weight of 416.46 g/mol. Its IUPAC name is 2-[2-[4-(4-fluorophenoxy)phenyl]ethyl]-1-methyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-[4-(4-fluorophenoxy)phenyl]ethyl]-1-methyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
PubChem CID67773629
Molecular FormulaC24H21FN4O2
Molecular Weight416.46 g/mol
Exact Mass416.16
IUPAC Name2-[2-[4-(4-fluorophenoxy)phenyl]ethyl]-1-methyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
SMILESCn1cc(Cc2cncnc2)c(=O)nc1CCc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C24H21FN4O2/c1-29-15-19(12-18-13-26-16-27-14-18)24(30)28-23(29)11-4-17-2-7-21(8-3-17)31-22-9-5-20(25)6-10-22/h2-3,5-10,13-16H,4,11-12H2,1H3
InChIKeyUBASXEDVOBVYCB-UHFFFAOYSA-N
XLogP3.88
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-fluorophenoxy)phenyl]ethyl]-1-methyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
The IUPAC name of 2-[2-[4-(4-fluorophenoxy)phenyl]ethyl]-1-methyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one (CID 67773629) is 2-[2-[4-(4-fluorophenoxy)phenyl]ethyl]-1-methyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 2-[2-[4-(4-fluorophenoxy)phenyl]ethyl]-1-methyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 2-[2-[4-(4-fluorophenoxy)phenyl]ethyl]-1-methyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one is Cn1cc(Cc2cncnc2)c(=O)nc1CCc1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of 2-[2-[4-(4-fluorophenoxy)phenyl]ethyl]-1-methyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
The InChIKey is UBASXEDVOBVYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O2/c1-29-15-19(12-18-13-26-16-27-14-18)24(30)28-23(29)11-4-17-2-7-21(8-3-17)31-22-9-5-20(25)6-10-22/h2-3,5-10,13-16H,4,11-12H2,1H3.
What are the key properties of 2-[2-[4-(4-fluorophenoxy)phenyl]ethyl]-1-methyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
2-[2-[4-(4-fluorophenoxy)phenyl]ethyl]-1-methyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one has a molecular weight of 416.46 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-fluorophenoxy)phenyl]ethyl]-1-methyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 67773629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).