5-amino-3-benzyl-2-(2,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one

C18H12Cl2F3N3O — CID 172736601

IUPAC5-amino-3-benzyl-2-(2,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one
SMILESNc1c(C(F)(F)F)nc(-c2ccc(Cl)cc2Cl)n(Cc2ccccc2)c1=O
InChIInChI=1S/C18H12Cl2F3N3O/c19-11-6-7-12(13(20)8-11)16-25-15(18(21,22)23)14(24)17(27)26(16)9-10-4-2-1-3-5-10/h1-8H,9,24H2
InChIKeyINHHDZCBZGFTHJ-UHFFFAOYSA-N
MW414.21 g/mol
LogP4.87
Rot. Bonds3

About 5-amino-3-benzyl-2-(2,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one

5-amino-3-benzyl-2-(2,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 172736601) has the molecular formula C18H12Cl2F3N3O and a molecular weight of 414.21 g/mol. Its IUPAC name is 5-amino-3-benzyl-2-(2,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-3-benzyl-2-(2,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID172736601
Molecular FormulaC18H12Cl2F3N3O
Molecular Weight414.21 g/mol
Exact Mass413.03
IUPAC Name5-amino-3-benzyl-2-(2,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one
SMILESNc1c(C(F)(F)F)nc(-c2ccc(Cl)cc2Cl)n(Cc2ccccc2)c1=O
InChIInChI=1S/C18H12Cl2F3N3O/c19-11-6-7-12(13(20)8-11)16-25-15(18(21,22)23)14(24)17(27)26(16)9-10-4-2-1-3-5-10/h1-8H,9,24H2
InChIKeyINHHDZCBZGFTHJ-UHFFFAOYSA-N
XLogP4.87
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.21
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-benzyl-2-(2,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 5-amino-3-benzyl-2-(2,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one (CID 172736601) is 5-amino-3-benzyl-2-(2,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 5-amino-3-benzyl-2-(2,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 5-amino-3-benzyl-2-(2,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one is Nc1c(C(F)(F)F)nc(-c2ccc(Cl)cc2Cl)n(Cc2ccccc2)c1=O.
What is the InChIKey of 5-amino-3-benzyl-2-(2,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is INHHDZCBZGFTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F3N3O/c19-11-6-7-12(13(20)8-11)16-25-15(18(21,22)23)14(24)17(27)26(16)9-10-4-2-1-3-5-10/h1-8H,9,24H2.
What are the key properties of 5-amino-3-benzyl-2-(2,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one?
5-amino-3-benzyl-2-(2,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 414.21 g/mol, XLogP of 4.87, 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-(2,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 172736601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).