1,3-bis[(4-fluorophenyl)methyl]perimidin-2-one

C25H18F2N2O — CID 1326394

IUPAC1,3-bis[(4-fluorophenyl)methyl]perimidin-2-one
SMILESO=C1N(Cc2ccc(F)cc2)c2cccc3cccc(c23)N1Cc1ccc(F)cc1
InChIInChI=1S/C25H18F2N2O/c26-20-11-7-17(8-12-20)15-28-22-5-1-3-19-4-2-6-23(24(19)22)29(25(28)30)16-18-9-13-21(27)14-10-18/h1-14H,15-16H2
InChIKeyNEKFVNLGWVNULI-UHFFFAOYSA-N
MW400.43 g/mol
LogP6.26
Rot. Bonds4

About 1,3-bis[(4-fluorophenyl)methyl]perimidin-2-one

1,3-bis[(4-fluorophenyl)methyl]perimidin-2-one (PubChem CID 1326394) has the molecular formula C25H18F2N2O and a molecular weight of 400.43 g/mol. Its IUPAC name is 1,3-bis[(4-fluorophenyl)methyl]perimidin-2-one.

Molecular Properties

Compound Name1,3-bis[(4-fluorophenyl)methyl]perimidin-2-one
PubChem CID1326394
Molecular FormulaC25H18F2N2O
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Name1,3-bis[(4-fluorophenyl)methyl]perimidin-2-one
SMILESO=C1N(Cc2ccc(F)cc2)c2cccc3cccc(c23)N1Cc1ccc(F)cc1
InChIInChI=1S/C25H18F2N2O/c26-20-11-7-17(8-12-20)15-28-22-5-1-3-19-4-2-6-23(24(19)22)29(25(28)30)16-18-9-13-21(27)14-10-18/h1-14H,15-16H2
InChIKeyNEKFVNLGWVNULI-UHFFFAOYSA-N
XLogP6.26
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.43
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(4-fluorophenyl)methyl]perimidin-2-one?
The IUPAC name of 1,3-bis[(4-fluorophenyl)methyl]perimidin-2-one (CID 1326394) is 1,3-bis[(4-fluorophenyl)methyl]perimidin-2-one.
What is the SMILES notation for 1,3-bis[(4-fluorophenyl)methyl]perimidin-2-one?
The canonical SMILES for 1,3-bis[(4-fluorophenyl)methyl]perimidin-2-one is O=C1N(Cc2ccc(F)cc2)c2cccc3cccc(c23)N1Cc1ccc(F)cc1.
What is the InChIKey of 1,3-bis[(4-fluorophenyl)methyl]perimidin-2-one?
The InChIKey is NEKFVNLGWVNULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N2O/c26-20-11-7-17(8-12-20)15-28-22-5-1-3-19-4-2-6-23(24(19)22)29(25(28)30)16-18-9-13-21(27)14-10-18/h1-14H,15-16H2.
What are the key properties of 1,3-bis[(4-fluorophenyl)methyl]perimidin-2-one?
1,3-bis[(4-fluorophenyl)methyl]perimidin-2-one has a molecular weight of 400.43 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(4-fluorophenyl)methyl]perimidin-2-one is sourced from PubChem (CID 1326394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).