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

C7H7F3IN3OS — CID 136842342

IUPAC5-iodo-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCSC(F)(F)F)c1I
InChIInChI=1S/C7H7F3IN3OS/c8-7(9,10)16-2-1-12-5-4(11)6(15)14-3-13-5/h3H,1-2H2,(H2,12,13,14,15)
InChIKeyPKOPNGYILYQUAN-UHFFFAOYSA-N
MW365.12 g/mol
LogP2.04
Rot. Bonds4

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

5-iodo-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one (PubChem CID 136842342) has the molecular formula C7H7F3IN3OS and a molecular weight of 365.12 g/mol. Its IUPAC name is 5-iodo-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
PubChem CID136842342
Molecular FormulaC7H7F3IN3OS
Molecular Weight365.12 g/mol
Exact Mass364.93
IUPAC Name5-iodo-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCSC(F)(F)F)c1I
InChIInChI=1S/C7H7F3IN3OS/c8-7(9,10)16-2-1-12-5-4(11)6(15)14-3-13-5/h3H,1-2H2,(H2,12,13,14,15)
InChIKeyPKOPNGYILYQUAN-UHFFFAOYSA-N
XLogP2.04
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.12
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
CID 136842340
5-bromo-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
CID 136842343
4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
CID 136842345
5-iodo-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one
CID 136955981
5-iodo-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one
CID 136956607
4-(2,2-difluoroethylamino)-5-iodo-1H-pyrimidin-6-one
CID 136957011
5-iodo-4-[methyl(2-methylsulfanylethyl)amino]-1H-pyrimidin-6-one
CID 136971571
5-iodo-4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one
CID 136975797
5-iodo-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one
CID 136975807
5-iodo-4-(2-methylsulfanylpropylamino)-1H-pyrimidin-6-one
CID 136977016

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one (CID 136842342) is 5-iodo-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NCCSC(F)(F)F)c1I.
What is the InChIKey of 5-iodo-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
The InChIKey is PKOPNGYILYQUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3IN3OS/c8-7(9,10)16-2-1-12-5-4(11)6(15)14-3-13-5/h3H,1-2H2,(H2,12,13,14,15).
What are the key properties of 5-iodo-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
5-iodo-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one has a molecular weight of 365.12 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136842342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).