3-[1,2-bis(3-fluorophenyl)ethyl]-2-(2-methoxyphenyl)-6-methyl-5-propan-2-ylpyrimidin-4-one

C29H28F2N2O2 — CID 69194041

IUPAC3-[1,2-bis(3-fluorophenyl)ethyl]-2-(2-methoxyphenyl)-6-methyl-5-propan-2-ylpyrimidin-4-one
SMILESCOc1ccccc1-c1nc(C)c(C(C)C)c(=O)n1C(Cc1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C29H28F2N2O2/c1-18(2)27-19(3)32-28(24-13-5-6-14-26(24)35-4)33(29(27)34)25(21-10-8-12-23(31)17-21)16-20-9-7-11-22(30)15-20/h5-15,17-18,25H,16H2,1-4H3
InChIKeyRQQARZFEMZTHTR-UHFFFAOYSA-N
MW474.55 g/mol
LogP6.46
Rot. Bonds7

About 3-[1,2-bis(3-fluorophenyl)ethyl]-2-(2-methoxyphenyl)-6-methyl-5-propan-2-ylpyrimidin-4-one

3-[1,2-bis(3-fluorophenyl)ethyl]-2-(2-methoxyphenyl)-6-methyl-5-propan-2-ylpyrimidin-4-one (PubChem CID 69194041) has the molecular formula C29H28F2N2O2 and a molecular weight of 474.55 g/mol. Its IUPAC name is 3-[1,2-bis(3-fluorophenyl)ethyl]-2-(2-methoxyphenyl)-6-methyl-5-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name3-[1,2-bis(3-fluorophenyl)ethyl]-2-(2-methoxyphenyl)-6-methyl-5-propan-2-ylpyrimidin-4-one
PubChem CID69194041
Molecular FormulaC29H28F2N2O2
Molecular Weight474.55 g/mol
Exact Mass474.21
IUPAC Name3-[1,2-bis(3-fluorophenyl)ethyl]-2-(2-methoxyphenyl)-6-methyl-5-propan-2-ylpyrimidin-4-one
SMILESCOc1ccccc1-c1nc(C)c(C(C)C)c(=O)n1C(Cc1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C29H28F2N2O2/c1-18(2)27-19(3)32-28(24-13-5-6-14-26(24)35-4)33(29(27)34)25(21-10-8-12-23(31)17-21)16-20-9-7-11-22(30)15-20/h5-15,17-18,25H,16H2,1-4H3
InChIKeyRQQARZFEMZTHTR-UHFFFAOYSA-N
XLogP6.46
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.55
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1,2-bis(3-fluorophenyl)ethyl]-2-(2-methoxyphenyl)-6-methyl-5-propan-2-ylpyrimidin-4-one?
The IUPAC name of 3-[1,2-bis(3-fluorophenyl)ethyl]-2-(2-methoxyphenyl)-6-methyl-5-propan-2-ylpyrimidin-4-one (CID 69194041) is 3-[1,2-bis(3-fluorophenyl)ethyl]-2-(2-methoxyphenyl)-6-methyl-5-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 3-[1,2-bis(3-fluorophenyl)ethyl]-2-(2-methoxyphenyl)-6-methyl-5-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 3-[1,2-bis(3-fluorophenyl)ethyl]-2-(2-methoxyphenyl)-6-methyl-5-propan-2-ylpyrimidin-4-one is COc1ccccc1-c1nc(C)c(C(C)C)c(=O)n1C(Cc1cccc(F)c1)c1cccc(F)c1.
What is the InChIKey of 3-[1,2-bis(3-fluorophenyl)ethyl]-2-(2-methoxyphenyl)-6-methyl-5-propan-2-ylpyrimidin-4-one?
The InChIKey is RQQARZFEMZTHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N2O2/c1-18(2)27-19(3)32-28(24-13-5-6-14-26(24)35-4)33(29(27)34)25(21-10-8-12-23(31)17-21)16-20-9-7-11-22(30)15-20/h5-15,17-18,25H,16H2,1-4H3.
What are the key properties of 3-[1,2-bis(3-fluorophenyl)ethyl]-2-(2-methoxyphenyl)-6-methyl-5-propan-2-ylpyrimidin-4-one?
3-[1,2-bis(3-fluorophenyl)ethyl]-2-(2-methoxyphenyl)-6-methyl-5-propan-2-ylpyrimidin-4-one has a molecular weight of 474.55 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,2-bis(3-fluorophenyl)ethyl]-2-(2-methoxyphenyl)-6-methyl-5-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 69194041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).