2-propan-2-yl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one

C10H14F3N3OS — CID 136842339

IUPAC2-propan-2-yl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
SMILESCC(C)c1nc(NCCSC(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C10H14F3N3OS/c1-6(2)9-15-7(5-8(17)16-9)14-3-4-18-10(11,12)13/h5-6H,3-4H2,1-2H3,(H2,14,15,16,17)
InChIKeyUXJXOCHZKMTEJB-UHFFFAOYSA-N
MW281.30 g/mol
LogP2.56
Rot. Bonds5

About 2-propan-2-yl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one

2-propan-2-yl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one (PubChem CID 136842339) has the molecular formula C10H14F3N3OS and a molecular weight of 281.30 g/mol. Its IUPAC name is 2-propan-2-yl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-propan-2-yl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
PubChem CID136842339
Molecular FormulaC10H14F3N3OS
Molecular Weight281.30 g/mol
Exact Mass281.08
IUPAC Name2-propan-2-yl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
SMILESCC(C)c1nc(NCCSC(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C10H14F3N3OS/c1-6(2)9-15-7(5-8(17)16-9)14-3-4-18-10(11,12)13/h5-6H,3-4H2,1-2H3,(H2,14,15,16,17)
InChIKeyUXJXOCHZKMTEJB-UHFFFAOYSA-N
XLogP2.56
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-propan-2-yl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786694
2-ethyl-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one
CID 136819414
2-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
CID 136842336
2-cyclopropyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
CID 136842341
2-ethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
CID 136842346
2-methyl-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one
CID 136956608
2-ethyl-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one
CID 136973711
2-propan-2-yl-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one
CID 136973715
2-ethyl-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one
CID 136975602
2-propan-2-yl-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one
CID 136975606
4-(2,2-difluoroethylamino)-2-ethyl-1H-pyrimidin-6-one
CID 136976576
4-(2,2-difluoroethylamino)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136976580

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 2-propan-2-yl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one (CID 136842339) is 2-propan-2-yl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-propan-2-yl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 2-propan-2-yl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one is CC(C)c1nc(NCCSC(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 2-propan-2-yl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
The InChIKey is UXJXOCHZKMTEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3OS/c1-6(2)9-15-7(5-8(17)16-9)14-3-4-18-10(11,12)13/h5-6H,3-4H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 2-propan-2-yl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
2-propan-2-yl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one has a molecular weight of 281.30 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136842339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).