5-iodo-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one

C8H9F3IN3O — CID 66310371

IUPAC5-iodo-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one
SMILESO=c1c(I)cncn1CCNCC(F)(F)F
InChIInChI=1S/C8H9F3IN3O/c9-8(10,11)4-13-1-2-15-5-14-3-6(12)7(15)16/h3,5,13H,1-2,4H2
InChIKeyQEHDFUHGOCTYJX-UHFFFAOYSA-N
MW347.08 g/mol
LogP1.00
Rot. Bonds4

About 5-iodo-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one

5-iodo-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one (PubChem CID 66310371) has the molecular formula C8H9F3IN3O and a molecular weight of 347.08 g/mol. Its IUPAC name is 5-iodo-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one
PubChem CID66310371
Molecular FormulaC8H9F3IN3O
Molecular Weight347.08 g/mol
Exact Mass346.97
IUPAC Name5-iodo-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one
SMILESO=c1c(I)cncn1CCNCC(F)(F)F
InChIInChI=1S/C8H9F3IN3O/c9-8(10,11)4-13-1-2-15-5-14-3-6(12)7(15)16/h3,5,13H,1-2,4H2
InChIKeyQEHDFUHGOCTYJX-UHFFFAOYSA-N
XLogP1.00
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.08
LogP ≤ 51.00
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 5-iodo-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one?
The IUPAC name of 5-iodo-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one (CID 66310371) is 5-iodo-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-iodo-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-iodo-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one is O=c1c(I)cncn1CCNCC(F)(F)F.
What is the InChIKey of 5-iodo-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one?
The InChIKey is QEHDFUHGOCTYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3IN3O/c9-8(10,11)4-13-1-2-15-5-14-3-6(12)7(15)16/h3,5,13H,1-2,4H2.
What are the key properties of 5-iodo-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one?
5-iodo-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one has a molecular weight of 347.08 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one is sourced from PubChem (CID 66310371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).