3-[2-amino-2-(3,4-difluorophenyl)ethyl]pyrimidin-4-one

C12H11F2N3O — CID 107522672

IUPAC3-[2-amino-2-(3,4-difluorophenyl)ethyl]pyrimidin-4-one
SMILESNC(Cn1cnccc1=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H11F2N3O/c13-9-2-1-8(5-10(9)14)11(15)6-17-7-16-4-3-12(17)18/h1-5,7,11H,6,15H2
InChIKeyGTJSWVVOXLAJMY-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.22
Rot. Bonds3

About 3-[2-amino-2-(3,4-difluorophenyl)ethyl]pyrimidin-4-one

3-[2-amino-2-(3,4-difluorophenyl)ethyl]pyrimidin-4-one (PubChem CID 107522672) has the molecular formula C12H11F2N3O and a molecular weight of 251.24 g/mol. Its IUPAC name is 3-[2-amino-2-(3,4-difluorophenyl)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-amino-2-(3,4-difluorophenyl)ethyl]pyrimidin-4-one
PubChem CID107522672
Molecular FormulaC12H11F2N3O
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name3-[2-amino-2-(3,4-difluorophenyl)ethyl]pyrimidin-4-one
SMILESNC(Cn1cnccc1=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H11F2N3O/c13-9-2-1-8(5-10(9)14)11(15)6-17-7-16-4-3-12(17)18/h1-5,7,11H,6,15H2
InChIKeyGTJSWVVOXLAJMY-UHFFFAOYSA-N
XLogP1.22
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-2-(3,4-difluorophenyl)ethyl]pyrimidin-4-one?
The IUPAC name of 3-[2-amino-2-(3,4-difluorophenyl)ethyl]pyrimidin-4-one (CID 107522672) is 3-[2-amino-2-(3,4-difluorophenyl)ethyl]pyrimidin-4-one.
What is the SMILES notation for 3-[2-amino-2-(3,4-difluorophenyl)ethyl]pyrimidin-4-one?
The canonical SMILES for 3-[2-amino-2-(3,4-difluorophenyl)ethyl]pyrimidin-4-one is NC(Cn1cnccc1=O)c1ccc(F)c(F)c1.
What is the InChIKey of 3-[2-amino-2-(3,4-difluorophenyl)ethyl]pyrimidin-4-one?
The InChIKey is GTJSWVVOXLAJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O/c13-9-2-1-8(5-10(9)14)11(15)6-17-7-16-4-3-12(17)18/h1-5,7,11H,6,15H2.
What are the key properties of 3-[2-amino-2-(3,4-difluorophenyl)ethyl]pyrimidin-4-one?
3-[2-amino-2-(3,4-difluorophenyl)ethyl]pyrimidin-4-one has a molecular weight of 251.24 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-2-(3,4-difluorophenyl)ethyl]pyrimidin-4-one is sourced from PubChem (CID 107522672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).