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

C8H10F3N3OS — CID 136842336

IUPAC2-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
SMILESCc1nc(NCCSC(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C8H10F3N3OS/c1-5-13-6(4-7(15)14-5)12-2-3-16-8(9,10)11/h4H,2-3H2,1H3,(H2,12,13,14,15)
InChIKeyRQIHINRUHCYPDQ-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.74
Rot. Bonds4

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

2-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one (PubChem CID 136842336) has the molecular formula C8H10F3N3OS and a molecular weight of 253.25 g/mol. Its IUPAC name is 2-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
PubChem CID136842336
Molecular FormulaC8H10F3N3OS
Molecular Weight253.25 g/mol
Exact Mass253.05
IUPAC Name2-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
SMILESCc1nc(NCCSC(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C8H10F3N3OS/c1-5-13-6(4-7(15)14-5)12-2-3-16-8(9,10)11/h4H,2-3H2,1H3,(H2,12,13,14,15)
InChIKeyRQIHINRUHCYPDQ-UHFFFAOYSA-N
XLogP1.74
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.74
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-methyl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one
CID 137015545
4-(2-cyclopropylethylamino)-2-methyl-1H-pyrimidin-6-one
CID 136956867
4-(3-hydroxypropylamino)-2-methyl-1H-pyrimidin-6-one
CID 136956028
2-methyl-4-(pentylamino)-1H-pyrimidin-6-one
CID 136955955
3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958373
2-methyl-6-N-propyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine
CID 106434022
4-(hexylamino)-2-methyl-1H-pyrimidin-6-one
CID 136956727
2-methyl-4-[(2-methyl-2-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one
CID 136977126
N-[2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]acetamide
CID 136956102
2-methyl-4-(5-methylhexylamino)-1H-pyrimidin-6-one
CID 136957022
4-(3-aminopentylamino)-2-methyl-1H-pyrimidin-6-one
CID 137008779
6-methoxy-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-amine
CID 106431054

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one (CID 136842336) is 2-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one is Cc1nc(NCCSC(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 2-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
The InChIKey is RQIHINRUHCYPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3OS/c1-5-13-6(4-7(15)14-5)12-2-3-16-8(9,10)11/h4H,2-3H2,1H3,(H2,12,13,14,15).
What are the key properties of 2-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
2-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one has a molecular weight of 253.25 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136842336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).