5-amino-2-(3,5-difluorophenyl)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one

C13H8F5N3O — CID 159885806

IUPAC5-amino-2-(3,5-difluorophenyl)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESC=Cn1c(-c2cc(F)cc(F)c2)nc(C(F)(F)F)c(N)c1=O
InChIInChI=1S/C13H8F5N3O/c1-2-21-11(6-3-7(14)5-8(15)4-6)20-10(13(16,17)18)9(19)12(21)22/h2-5H,1,19H2
InChIKeyNUCVMQGWQORULI-UHFFFAOYSA-N
MW317.22 g/mol
LogP2.89
Rot. Bonds2

About 5-amino-2-(3,5-difluorophenyl)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one

5-amino-2-(3,5-difluorophenyl)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 159885806) has the molecular formula C13H8F5N3O and a molecular weight of 317.22 g/mol. Its IUPAC name is 5-amino-2-(3,5-difluorophenyl)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-2-(3,5-difluorophenyl)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID159885806
Molecular FormulaC13H8F5N3O
Molecular Weight317.22 g/mol
Exact Mass317.06
IUPAC Name5-amino-2-(3,5-difluorophenyl)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESC=Cn1c(-c2cc(F)cc(F)c2)nc(C(F)(F)F)c(N)c1=O
InChIInChI=1S/C13H8F5N3O/c1-2-21-11(6-3-7(14)5-8(15)4-6)20-10(13(16,17)18)9(19)12(21)22/h2-5H,1,19H2
InChIKeyNUCVMQGWQORULI-UHFFFAOYSA-N
XLogP2.89
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-Fluoro-phenyl)-5-methylamino-6-oxo-6H-pyrimidin-1-yl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 10002668
2-[5-Amino-2-(4-fluoro-phenyl)-6-oxo-6H-pyrimidin-1-yl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 10024782
6-Methyl-2-(4-(trifluoromethyl)phenyl)pyrimidin-4-ol
CID 135435537
2-[5-Amino-2-(3,5-difluoro-phenyl)-6-oxo-6H-pyrimidin-1-yl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 10002900
5,6-Diamino-2-phenylpyrimidin-4(3H)-one
CID 135401368
4-Hydroxy-2-phenyl-6-(trifluoromethyl)pyrimidine
CID 135410007
6-(Nonafluorobutyl)-2-phenylpyrimidin-4(3H)-one
CID 135446520
Kinase inhibitor, A2
CID 71463563
2,2,2-Trifluoro-N-{6-oxo-2-phenyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,6-dihydro-pyrimidin-5-yl}-acetamide
CID 9983109
2-(4-Methylphenyl)-6-(trifluoromethyl)-4-pyrimidinol
CID 135406355
2-{[benzyl(methyl)amino]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one
CID 45851229
2-(4-Fluorophenyl)-6-methylpyrimidin-4(1H)-one
CID 135629608

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(3,5-difluorophenyl)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 5-amino-2-(3,5-difluorophenyl)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one (CID 159885806) is 5-amino-2-(3,5-difluorophenyl)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 5-amino-2-(3,5-difluorophenyl)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 5-amino-2-(3,5-difluorophenyl)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one is C=Cn1c(-c2cc(F)cc(F)c2)nc(C(F)(F)F)c(N)c1=O.
What is the InChIKey of 5-amino-2-(3,5-difluorophenyl)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is NUCVMQGWQORULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F5N3O/c1-2-21-11(6-3-7(14)5-8(15)4-6)20-10(13(16,17)18)9(19)12(21)22/h2-5H,1,19H2.
What are the key properties of 5-amino-2-(3,5-difluorophenyl)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one?
5-amino-2-(3,5-difluorophenyl)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 317.22 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(3,5-difluorophenyl)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 159885806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).