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

C10H12F3N3OS — CID 136842341

IUPAC2-cyclopropyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
SMILESO=c1cc(NCCSC(F)(F)F)nc(C2CC2)[nH]1
InChIInChI=1S/C10H12F3N3OS/c11-10(12,13)18-4-3-14-7-5-8(17)16-9(15-7)6-1-2-6/h5-6H,1-4H2,(H2,14,15,16,17)
InChIKeyUJPCFSBHSRPRJQ-UHFFFAOYSA-N
MW279.29 g/mol
LogP2.31
Rot. Bonds5

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

2-cyclopropyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one (PubChem CID 136842341) has the molecular formula C10H12F3N3OS and a molecular weight of 279.29 g/mol. Its IUPAC name is 2-cyclopropyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclopropyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
PubChem CID136842341
Molecular FormulaC10H12F3N3OS
Molecular Weight279.29 g/mol
Exact Mass279.07
IUPAC Name2-cyclopropyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
SMILESO=c1cc(NCCSC(F)(F)F)nc(C2CC2)[nH]1
InChIInChI=1S/C10H12F3N3OS/c11-10(12,13)18-4-3-14-7-5-8(17)16-9(15-7)6-1-2-6/h5-6H,1-4H2,(H2,14,15,16,17)
InChIKeyUJPCFSBHSRPRJQ-UHFFFAOYSA-N
XLogP2.31
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.31
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

4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-2-cyclopropyl-1H-pyrimidin-6-one
CID 136728234
2-cyclopropyl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786691
2-cyclopropyl-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one
CID 136819409
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-ethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
CID 136842346
2-cyclopropyl-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one
CID 136973713
2-cyclopropyl-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one
CID 136975604
2-cyclopropyl-4-(2,2-difluoroethylamino)-1H-pyrimidin-6-one
CID 136976578
2-cyclopropyl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
CID 136976589
2-cyclopropyl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one
CID 136976593
4-[(3-amino-2,2-difluoropropyl)amino]-2-cyclopropyl-1H-pyrimidin-6-one
CID 136989531

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclopropyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one (CID 136842341) is 2-cyclopropyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclopropyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclopropyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one is O=c1cc(NCCSC(F)(F)F)nc(C2CC2)[nH]1.
What is the InChIKey of 2-cyclopropyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
The InChIKey is UJPCFSBHSRPRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3OS/c11-10(12,13)18-4-3-14-7-5-8(17)16-9(15-7)6-1-2-6/h5-6H,1-4H2,(H2,14,15,16,17).
What are the key properties of 2-cyclopropyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
2-cyclopropyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one has a molecular weight of 279.29 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136842341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).