3-(3-amino-1,1,1-trifluoropropan-2-yl)pyrimidin-4-one

C7H8F3N3O — CID 63768285

IUPAC3-(3-amino-1,1,1-trifluoropropan-2-yl)pyrimidin-4-one
SMILESNCC(n1cnccc1=O)C(F)(F)F
InChIInChI=1S/C7H8F3N3O/c8-7(9,10)5(3-11)13-4-12-2-1-6(13)14/h1-2,4-5H,3,11H2
InChIKeyYGOCEPVNKHILNC-UHFFFAOYSA-N
MW207.16 g/mol
LogP0.31
Rot. Bonds2

About 3-(3-amino-1,1,1-trifluoropropan-2-yl)pyrimidin-4-one

3-(3-amino-1,1,1-trifluoropropan-2-yl)pyrimidin-4-one (PubChem CID 63768285) has the molecular formula C7H8F3N3O and a molecular weight of 207.16 g/mol. Its IUPAC name is 3-(3-amino-1,1,1-trifluoropropan-2-yl)pyrimidin-4-one.

Molecular Properties

Compound Name3-(3-amino-1,1,1-trifluoropropan-2-yl)pyrimidin-4-one
PubChem CID63768285
Molecular FormulaC7H8F3N3O
Molecular Weight207.16 g/mol
Exact Mass207.06
IUPAC Name3-(3-amino-1,1,1-trifluoropropan-2-yl)pyrimidin-4-one
SMILESNCC(n1cnccc1=O)C(F)(F)F
InChIInChI=1S/C7H8F3N3O/c8-7(9,10)5(3-11)13-4-12-2-1-6(13)14/h1-2,4-5H,3,11H2
InChIKeyYGOCEPVNKHILNC-UHFFFAOYSA-N
XLogP0.31
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.16
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-1,1,1-trifluoropropan-2-yl)pyrimidin-4-one?
The IUPAC name of 3-(3-amino-1,1,1-trifluoropropan-2-yl)pyrimidin-4-one (CID 63768285) is 3-(3-amino-1,1,1-trifluoropropan-2-yl)pyrimidin-4-one.
What is the SMILES notation for 3-(3-amino-1,1,1-trifluoropropan-2-yl)pyrimidin-4-one?
The canonical SMILES for 3-(3-amino-1,1,1-trifluoropropan-2-yl)pyrimidin-4-one is NCC(n1cnccc1=O)C(F)(F)F.
What is the InChIKey of 3-(3-amino-1,1,1-trifluoropropan-2-yl)pyrimidin-4-one?
The InChIKey is YGOCEPVNKHILNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O/c8-7(9,10)5(3-11)13-4-12-2-1-6(13)14/h1-2,4-5H,3,11H2.
What are the key properties of 3-(3-amino-1,1,1-trifluoropropan-2-yl)pyrimidin-4-one?
3-(3-amino-1,1,1-trifluoropropan-2-yl)pyrimidin-4-one has a molecular weight of 207.16 g/mol, XLogP of 0.31, 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)pyrimidin-4-one is sourced from PubChem (CID 63768285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).