2-ethyl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one

C10H14F3N3O — CID 136999768

IUPAC2-ethyl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
SMILESCCc1nc(NC(C)CC(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C10H14F3N3O/c1-3-7-15-8(4-9(17)16-7)14-6(2)5-10(11,12)13/h4,6H,3,5H2,1-2H3,(H2,14,15,16,17)
InChIKeyCPADXTLSSGLEIN-UHFFFAOYSA-N
MW249.24 g/mol
LogP2.09
Rot. Bonds4

About 2-ethyl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one

2-ethyl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one (PubChem CID 136999768) has the molecular formula C10H14F3N3O and a molecular weight of 249.24 g/mol. Its IUPAC name is 2-ethyl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-ethyl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
PubChem CID136999768
Molecular FormulaC10H14F3N3O
Molecular Weight249.24 g/mol
Exact Mass249.11
IUPAC Name2-ethyl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
SMILESCCc1nc(NC(C)CC(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C10H14F3N3O/c1-3-7-15-8(4-9(17)16-7)14-6(2)5-10(11,12)13/h4,6H,3,5H2,1-2H3,(H2,14,15,16,17)
InChIKeyCPADXTLSSGLEIN-UHFFFAOYSA-N
XLogP2.09
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(4,4-Difluorocyclohexyl)amino]-2,3-dimethylpyrimidin-4-one
CID 177233933
4-(methylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 135978395
4-[(propan-2-ylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095368
4-(ethylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095578
4-(propylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095842
2-(1-aminoethyl)-4-(difluoromethyl)-1H-pyrimidin-6-one
CID 136103119
2-(1-aminoethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136103137
2-(3-aminopropyl)-4-(difluoromethyl)-1H-pyrimidin-6-one
CID 136103200
2-(3-aminopropyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136103302
2-(2-aminobutyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136103343
2-(ethylaminomethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136103352
2-(2-aminopropyl)-4-(difluoromethyl)-1H-pyrimidin-6-one
CID 136103356

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-ethyl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one (CID 136999768) is 2-ethyl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-ethyl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-ethyl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one is CCc1nc(NC(C)CC(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 2-ethyl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one?
The InChIKey is CPADXTLSSGLEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O/c1-3-7-15-8(4-9(17)16-7)14-6(2)5-10(11,12)13/h4,6H,3,5H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 2-ethyl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one?
2-ethyl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one has a molecular weight of 249.24 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136999768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).