2-propan-2-yl-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one

C9H12F3N3O — CID 136973715

IUPAC2-propan-2-yl-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one
SMILESCC(C)c1nc(NCC(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C9H12F3N3O/c1-5(2)8-14-6(3-7(16)15-8)13-4-9(10,11)12/h3,5H,4H2,1-2H3,(H2,13,14,15,16)
InChIKeySVVACFRWUXENHX-UHFFFAOYSA-N
MW235.21 g/mol
LogP1.87
Rot. Bonds3

About 2-propan-2-yl-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one

2-propan-2-yl-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one (PubChem CID 136973715) has the molecular formula C9H12F3N3O and a molecular weight of 235.21 g/mol. Its IUPAC name is 2-propan-2-yl-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-propan-2-yl-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one
PubChem CID136973715
Molecular FormulaC9H12F3N3O
Molecular Weight235.21 g/mol
Exact Mass235.09
IUPAC Name2-propan-2-yl-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one
SMILESCC(C)c1nc(NCC(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C9H12F3N3O/c1-5(2)8-14-6(3-7(16)15-8)13-4-9(10,11)12/h3,5H,4H2,1-2H3,(H2,13,14,15,16)
InChIKeySVVACFRWUXENHX-UHFFFAOYSA-N
XLogP1.87
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-methylpropylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095568
2-(1-aminopropan-2-yl)-4-(difluoromethyl)-1H-pyrimidin-6-one
CID 136103432
4-(difluoromethyl)-2-[2-(methylamino)ethyl]-1H-pyrimidin-6-one
CID 136103440
2-[2-(methylamino)ethyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136103461
2-(1-aminopropan-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136103466
4-[2-aminoethyl(2,2-difluoroethyl)amino]-2-ethyl-1H-pyrimidin-6-one
CID 136728227
4-[2-aminoethyl(2,2-difluoroethyl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136728229
4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-2-cyclopropyl-1H-pyrimidin-6-one
CID 136728234
4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136728236
2-ethyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one
CID 136736696
2-methyl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786687
2-cyclopropyl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786691

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-propan-2-yl-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one (CID 136973715) is 2-propan-2-yl-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-propan-2-yl-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-propan-2-yl-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one is CC(C)c1nc(NCC(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 2-propan-2-yl-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one?
The InChIKey is SVVACFRWUXENHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O/c1-5(2)8-14-6(3-7(16)15-8)13-4-9(10,11)12/h3,5H,4H2,1-2H3,(H2,13,14,15,16).
What are the key properties of 2-propan-2-yl-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one?
2-propan-2-yl-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one has a molecular weight of 235.21 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136973715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).