3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-iodo-6-methylpyrimidin-4-one

C8H9F3IN3O — CID 66311009

IUPAC3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(C(CN)C(F)(F)F)c(=O)c1I
InChIInChI=1S/C8H9F3IN3O/c1-4-6(12)7(16)15(3-14-4)5(2-13)8(9,10)11/h3,5H,2,13H2,1H3
InChIKeyZOVHQSACVQMTMZ-UHFFFAOYSA-N
MW347.08 g/mol
LogP1.22
Rot. Bonds2

About 3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-iodo-6-methylpyrimidin-4-one

3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-iodo-6-methylpyrimidin-4-one (PubChem CID 66311009) has the molecular formula C8H9F3IN3O and a molecular weight of 347.08 g/mol. Its IUPAC name is 3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-iodo-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-iodo-6-methylpyrimidin-4-one
PubChem CID66311009
Molecular FormulaC8H9F3IN3O
Molecular Weight347.08 g/mol
Exact Mass346.97
IUPAC Name3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(C(CN)C(F)(F)F)c(=O)c1I
InChIInChI=1S/C8H9F3IN3O/c1-4-6(12)7(16)15(3-14-4)5(2-13)8(9,10)11/h3,5H,2,13H2,1H3
InChIKeyZOVHQSACVQMTMZ-UHFFFAOYSA-N
XLogP1.22
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.08
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-iodo-6-methylpyrimidin-4-one?
The IUPAC name of 3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-iodo-6-methylpyrimidin-4-one (CID 66311009) is 3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-iodo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-iodo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-iodo-6-methylpyrimidin-4-one is Cc1ncn(C(CN)C(F)(F)F)c(=O)c1I.
What is the InChIKey of 3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-iodo-6-methylpyrimidin-4-one?
The InChIKey is ZOVHQSACVQMTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3IN3O/c1-4-6(12)7(16)15(3-14-4)5(2-13)8(9,10)11/h3,5H,2,13H2,1H3.
What are the key properties of 3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-iodo-6-methylpyrimidin-4-one?
3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-iodo-6-methylpyrimidin-4-one has a molecular weight of 347.08 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-iodo-6-methylpyrimidin-4-one is sourced from PubChem (CID 66311009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).