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

C7H9F3N4OS — CID 136842338

IUPAC5-amino-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
SMILESNc1c(NCCSC(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C7H9F3N4OS/c8-7(9,10)16-2-1-12-5-4(11)6(15)14-3-13-5/h3H,1-2,11H2,(H2,12,13,14,15)
InChIKeyCEMVIFHJQWQMNT-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.02
Rot. Bonds4

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

5-amino-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one (PubChem CID 136842338) has the molecular formula C7H9F3N4OS and a molecular weight of 254.24 g/mol. Its IUPAC name is 5-amino-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
PubChem CID136842338
Molecular FormulaC7H9F3N4OS
Molecular Weight254.24 g/mol
Exact Mass254.04
IUPAC Name5-amino-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
SMILESNc1c(NCCSC(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C7H9F3N4OS/c8-7(9,10)16-2-1-12-5-4(11)6(15)14-3-13-5/h3H,1-2,11H2,(H2,12,13,14,15)
InChIKeyCEMVIFHJQWQMNT-UHFFFAOYSA-N
XLogP1.02
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one (CID 136842338) is 5-amino-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one is Nc1c(NCCSC(F)(F)F)nc[nH]c1=O.
What is the InChIKey of 5-amino-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
The InChIKey is CEMVIFHJQWQMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N4OS/c8-7(9,10)16-2-1-12-5-4(11)6(15)14-3-13-5/h3H,1-2,11H2,(H2,12,13,14,15).
What are the key properties of 5-amino-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
5-amino-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one has a molecular weight of 254.24 g/mol, XLogP of 1.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136842338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).