2-amino-1-methyl-4-[3-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-6-one;1,1-difluoroethylbenzene

C20H20F5N3O — CID 145459414

IUPAC2-amino-1-methyl-4-[3-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-6-one;1,1-difluoroethylbenzene
SMILESCC(F)(F)c1ccccc1.CN1C(=O)CC(c2cccc(C(F)(F)F)c2)N=C1N
InChIInChI=1S/C12H12F3N3O.C8H8F2/c1-18-10(19)6-9(17-11(18)16)7-3-2-4-8(5-7)12(13,14)15;1-8(9,10)7-5-3-2-4-6-7/h2-5,9H,6H2,1H3,(H2,16,17);2-6H,1H3
InChIKeyWZJDODLOZSPSEB-UHFFFAOYSA-N
MW413.39 g/mol
LogP4.72
Rot. Bonds2

About 2-amino-1-methyl-4-[3-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-6-one;1,1-difluoroethylbenzene

2-amino-1-methyl-4-[3-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-6-one;1,1-difluoroethylbenzene (PubChem CID 145459414) has the molecular formula C20H20F5N3O and a molecular weight of 413.39 g/mol. Its IUPAC name is 2-amino-1-methyl-4-[3-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-6-one;1,1-difluoroethylbenzene.

Molecular Properties

Compound Name2-amino-1-methyl-4-[3-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-6-one;1,1-difluoroethylbenzene
PubChem CID145459414
Molecular FormulaC20H20F5N3O
Molecular Weight413.39 g/mol
Exact Mass413.15
IUPAC Name2-amino-1-methyl-4-[3-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-6-one;1,1-difluoroethylbenzene
SMILESCC(F)(F)c1ccccc1.CN1C(=O)CC(c2cccc(C(F)(F)F)c2)N=C1N
InChIInChI=1S/C12H12F3N3O.C8H8F2/c1-18-10(19)6-9(17-11(18)16)7-3-2-4-8(5-7)12(13,14)15;1-8(9,10)7-5-3-2-4-6-7/h2-5,9H,6H2,1H3,(H2,16,17);2-6H,1H3
InChIKeyWZJDODLOZSPSEB-UHFFFAOYSA-N
XLogP4.72
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-methyl-4-[3-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-6-one;1,1-difluoroethylbenzene?
The IUPAC name of 2-amino-1-methyl-4-[3-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-6-one;1,1-difluoroethylbenzene (CID 145459414) is 2-amino-1-methyl-4-[3-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-6-one;1,1-difluoroethylbenzene.
What is the SMILES notation for 2-amino-1-methyl-4-[3-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-6-one;1,1-difluoroethylbenzene?
The canonical SMILES for 2-amino-1-methyl-4-[3-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-6-one;1,1-difluoroethylbenzene is CC(F)(F)c1ccccc1.CN1C(=O)CC(c2cccc(C(F)(F)F)c2)N=C1N.
What is the InChIKey of 2-amino-1-methyl-4-[3-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-6-one;1,1-difluoroethylbenzene?
The InChIKey is WZJDODLOZSPSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O.C8H8F2/c1-18-10(19)6-9(17-11(18)16)7-3-2-4-8(5-7)12(13,14)15;1-8(9,10)7-5-3-2-4-6-7/h2-5,9H,6H2,1H3,(H2,16,17);2-6H,1H3.
What are the key properties of 2-amino-1-methyl-4-[3-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-6-one;1,1-difluoroethylbenzene?
2-amino-1-methyl-4-[3-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-6-one;1,1-difluoroethylbenzene has a molecular weight of 413.39 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-methyl-4-[3-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-6-one;1,1-difluoroethylbenzene is sourced from PubChem (CID 145459414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).