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

C7H7ClF3N3OS — CID 136842340

IUPAC5-chloro-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCSC(F)(F)F)c1Cl
InChIInChI=1S/C7H7ClF3N3OS/c8-4-5(13-3-14-6(4)15)12-1-2-16-7(9,10)11/h3H,1-2H2,(H2,12,13,14,15)
InChIKeyBDHVLWDCAOWMSM-UHFFFAOYSA-N
MW273.67 g/mol
LogP2.09
Rot. Bonds4

About 5-chloro-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one

5-chloro-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one (PubChem CID 136842340) has the molecular formula C7H7ClF3N3OS and a molecular weight of 273.67 g/mol. Its IUPAC name is 5-chloro-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
PubChem CID136842340
Molecular FormulaC7H7ClF3N3OS
Molecular Weight273.67 g/mol
Exact Mass273.00
IUPAC Name5-chloro-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCSC(F)(F)F)c1Cl
InChIInChI=1S/C7H7ClF3N3OS/c8-4-5(13-3-14-6(4)15)12-1-2-16-7(9,10)11/h3H,1-2H2,(H2,12,13,14,15)
InChIKeyBDHVLWDCAOWMSM-UHFFFAOYSA-N
XLogP2.09
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.67
LogP ≤ 52.09
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

5-iodo-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
CID 136842342
4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
CID 136842345
5-chloro-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one
CID 136973714
5-chloro-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one
CID 136975605
5-chloro-4-(2,2-difluoroethylamino)-1H-pyrimidin-6-one
CID 136976579
5-chloro-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one
CID 136842329
5-chloro-4-[methyl(2-methylsulfanylethyl)amino]-1H-pyrimidin-6-one
CID 136971569
5-chloro-4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one
CID 136975798
5-chloro-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one
CID 136975808
5-chloro-4-(2-methylsulfanylpropylamino)-1H-pyrimidin-6-one
CID 136977017
5-chloro-4-(1-methylsulfanylpropan-2-ylamino)-1H-pyrimidin-6-one
CID 136977064
5-chloro-4-(2-methylsulfinylethylamino)-1H-pyrimidin-6-one
CID 136977133

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one (CID 136842340) is 5-chloro-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NCCSC(F)(F)F)c1Cl.
What is the InChIKey of 5-chloro-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
The InChIKey is BDHVLWDCAOWMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClF3N3OS/c8-4-5(13-3-14-6(4)15)12-1-2-16-7(9,10)11/h3H,1-2H2,(H2,12,13,14,15).
What are the key properties of 5-chloro-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
5-chloro-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one has a molecular weight of 273.67 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136842340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).