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

C9H12F3N3OS — CID 136842346

IUPAC2-ethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
SMILESCCc1nc(NCCSC(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C9H12F3N3OS/c1-2-6-14-7(5-8(16)15-6)13-3-4-17-9(10,11)12/h5H,2-4H2,1H3,(H2,13,14,15,16)
InChIKeyAARROFYCAFFNOD-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.00
Rot. Bonds5

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

2-ethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one (PubChem CID 136842346) has the molecular formula C9H12F3N3OS and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-ethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-ethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
PubChem CID136842346
Molecular FormulaC9H12F3N3OS
Molecular Weight267.28 g/mol
Exact Mass267.07
IUPAC Name2-ethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
SMILESCCc1nc(NCCSC(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C9H12F3N3OS/c1-2-6-14-7(5-8(16)15-6)13-3-4-17-9(10,11)12/h5H,2-4H2,1H3,(H2,13,14,15,16)
InChIKeyAARROFYCAFFNOD-UHFFFAOYSA-N
XLogP2.00
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-ethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786687
4-(propylamino)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136802783
2-methyl-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one
CID 136819404
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-propan-2-yl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
CID 136842339
2-cyclopropyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
CID 136842341
2-methyl-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one
CID 136955982
2-methyl-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one
CID 136956608
4-(2,2-difluoroethylamino)-2-methyl-1H-pyrimidin-6-one
CID 136957012
2-methyl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
CID 136957049
2-methyl-4-[methyl(3,3,3-trifluoropropyl)amino]-1H-pyrimidin-6-one
CID 136957958

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 2-ethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one (CID 136842346) is 2-ethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-ethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 2-ethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one is CCc1nc(NCCSC(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 2-ethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
The InChIKey is AARROFYCAFFNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3OS/c1-2-6-14-7(5-8(16)15-6)13-3-4-17-9(10,11)12/h5H,2-4H2,1H3,(H2,13,14,15,16).
What are the key properties of 2-ethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
2-ethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one has a molecular weight of 267.28 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136842346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).