5-amino-3-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one

C20H12F9N3O — CID 172797110

IUPAC5-amino-3-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESNc1c(C(F)(F)F)nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C20H12F9N3O/c21-18(22,23)12-6-11(7-13(8-12)19(24,25)26)16-31-15(20(27,28)29)14(30)17(33)32(16)9-10-4-2-1-3-5-10/h1-8H,9,30H2
InChIKeyQIVZJCXHOXGRKE-UHFFFAOYSA-N
MW481.32 g/mol
LogP5.60
Rot. Bonds3

About 5-amino-3-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one

5-amino-3-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 172797110) has the molecular formula C20H12F9N3O and a molecular weight of 481.32 g/mol. Its IUPAC name is 5-amino-3-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-3-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID172797110
Molecular FormulaC20H12F9N3O
Molecular Weight481.32 g/mol
Exact Mass481.08
IUPAC Name5-amino-3-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESNc1c(C(F)(F)F)nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C20H12F9N3O/c21-18(22,23)12-6-11(7-13(8-12)19(24,25)26)16-31-15(20(27,28)29)14(30)17(33)32(16)9-10-4-2-1-3-5-10/h1-8H,9,30H2
InChIKeyQIVZJCXHOXGRKE-UHFFFAOYSA-N
XLogP5.60
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.32
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-amino-3-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 5-amino-3-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 172797110) is 5-amino-3-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 5-amino-3-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 5-amino-3-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one is Nc1c(C(F)(F)F)nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n(Cc2ccccc2)c1=O.
What is the InChIKey of 5-amino-3-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is QIVZJCXHOXGRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F9N3O/c21-18(22,23)12-6-11(7-13(8-12)19(24,25)26)16-31-15(20(27,28)29)14(30)17(33)32(16)9-10-4-2-1-3-5-10/h1-8H,9,30H2.
What are the key properties of 5-amino-3-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one?
5-amino-3-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 481.32 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 172797110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).