5-amino-4-[4-(2,2-difluoroethyl)phenoxy]-1H-pyrimidin-6-one

C12H11F2N3O2 — CID 146290875

IUPAC5-amino-4-[4-(2,2-difluoroethyl)phenoxy]-1H-pyrimidin-6-one
SMILESNc1c(Oc2ccc(CC(F)F)cc2)nc[nH]c1=O
InChIInChI=1S/C12H11F2N3O2/c13-9(14)5-7-1-3-8(4-2-7)19-12-10(15)11(18)16-6-17-12/h1-4,6,9H,5,15H2,(H,16,17,18)
InChIKeyJLKLQXKSCAEVOD-UHFFFAOYSA-N
MW267.24 g/mol
LogP1.95
Rot. Bonds4

About 5-amino-4-[4-(2,2-difluoroethyl)phenoxy]-1H-pyrimidin-6-one

5-amino-4-[4-(2,2-difluoroethyl)phenoxy]-1H-pyrimidin-6-one (PubChem CID 146290875) has the molecular formula C12H11F2N3O2 and a molecular weight of 267.24 g/mol. Its IUPAC name is 5-amino-4-[4-(2,2-difluoroethyl)phenoxy]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-[4-(2,2-difluoroethyl)phenoxy]-1H-pyrimidin-6-one
PubChem CID146290875
Molecular FormulaC12H11F2N3O2
Molecular Weight267.24 g/mol
Exact Mass267.08
IUPAC Name5-amino-4-[4-(2,2-difluoroethyl)phenoxy]-1H-pyrimidin-6-one
SMILESNc1c(Oc2ccc(CC(F)F)cc2)nc[nH]c1=O
InChIInChI=1S/C12H11F2N3O2/c13-9(14)5-7-1-3-8(4-2-7)19-12-10(15)11(18)16-6-17-12/h1-4,6,9H,5,15H2,(H,16,17,18)
InChIKeyJLKLQXKSCAEVOD-UHFFFAOYSA-N
XLogP1.95
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-4-[4-(2-fluoroethyl)phenoxy]-1H-pyrimidin-6-one
CID 156633904
5-amino-4-[4-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one
CID 103240889
5-amino-4-(4-tert-butylphenoxy)-1H-pyrimidin-6-one
CID 103241049
5-amino-4-naphthalen-2-yloxy-1H-pyrimidin-6-one
CID 22543737
5-amino-4-(3-fluoro-4-methylphenoxy)-1H-pyrimidin-6-one
CID 107171900
5-amino-4-(3-aminophenoxy)-1H-pyrimidin-6-one
CID 114578580
5-amino-4-(3-phenylmethoxyphenoxy)-1H-pyrimidin-6-one
CID 146290943
5-amino-4-(4-pyrrolidin-2-ylphenoxy)-1H-pyrimidin-6-one;hydrochloride
CID 146290938
7-(2,2-difluoroethyl)-3H-quinazolin-4-one
CID 155734124
5-amino-4-(1,2,3,4-tetrahydroisoquinolin-7-yloxy)-1H-pyrimidin-6-one
CID 146290995
5-amino-4-[(4-methoxyphenyl)methylamino]-1H-pyrimidin-6-one
CID 135568300
5-amino-4-[4-(aminomethyl)-2,6-dimethylphenoxy]-1H-pyrimidin-6-one
CID 114585960

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[4-(2,2-difluoroethyl)phenoxy]-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-[4-(2,2-difluoroethyl)phenoxy]-1H-pyrimidin-6-one (CID 146290875) is 5-amino-4-[4-(2,2-difluoroethyl)phenoxy]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-[4-(2,2-difluoroethyl)phenoxy]-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-[4-(2,2-difluoroethyl)phenoxy]-1H-pyrimidin-6-one is Nc1c(Oc2ccc(CC(F)F)cc2)nc[nH]c1=O.
What is the InChIKey of 5-amino-4-[4-(2,2-difluoroethyl)phenoxy]-1H-pyrimidin-6-one?
The InChIKey is JLKLQXKSCAEVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O2/c13-9(14)5-7-1-3-8(4-2-7)19-12-10(15)11(18)16-6-17-12/h1-4,6,9H,5,15H2,(H,16,17,18).
What are the key properties of 5-amino-4-[4-(2,2-difluoroethyl)phenoxy]-1H-pyrimidin-6-one?
5-amino-4-[4-(2,2-difluoroethyl)phenoxy]-1H-pyrimidin-6-one has a molecular weight of 267.24 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[4-(2,2-difluoroethyl)phenoxy]-1H-pyrimidin-6-one is sourced from PubChem (CID 146290875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).