4-hydroxy-2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]-1H-pyrimidin-6-one

C12H9F4N3O3 — CID 139976279

IUPAC4-hydroxy-2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]-1H-pyrimidin-6-one
SMILESO=c1cc(O)nc(Nc2cccc(OC(F)(F)C(F)F)c2)[nH]1
InChIInChI=1S/C12H9F4N3O3/c13-10(14)12(15,16)22-7-3-1-2-6(4-7)17-11-18-8(20)5-9(21)19-11/h1-5,10H,(H3,17,18,19,20,21)
InChIKeyOJRHHIZAUXYPMQ-UHFFFAOYSA-N
MW319.21 g/mol
LogP2.46
Rot. Bonds5

About 4-hydroxy-2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]-1H-pyrimidin-6-one

4-hydroxy-2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]-1H-pyrimidin-6-one (PubChem CID 139976279) has the molecular formula C12H9F4N3O3 and a molecular weight of 319.21 g/mol. Its IUPAC name is 4-hydroxy-2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]-1H-pyrimidin-6-one
PubChem CID139976279
Molecular FormulaC12H9F4N3O3
Molecular Weight319.21 g/mol
Exact Mass319.06
IUPAC Name4-hydroxy-2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]-1H-pyrimidin-6-one
SMILESO=c1cc(O)nc(Nc2cccc(OC(F)(F)C(F)F)c2)[nH]1
InChIInChI=1S/C12H9F4N3O3/c13-10(14)12(15,16)22-7-3-1-2-6(4-7)17-11-18-8(20)5-9(21)19-11/h1-5,10H,(H3,17,18,19,20,21)
InChIKeyOJRHHIZAUXYPMQ-UHFFFAOYSA-N
XLogP2.46
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-2-[4-(trifluoromethoxy)anilino]-1H-pyrimidin-6-one
CID 139976239
4-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)amino]benzamide
CID 158659677
3-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)amino]-N,N-dimethylbenzenesulfonamide
CID 139976080
1-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 3319514
2-(3-chloro-4-fluoroanilino)-4-hydroxy-1H-pyrimidin-6-one
CID 139976467
2,4,6-trinitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline
CID 12807399
[3-(1,1,2,2-tetrafluoroethoxy)phenyl]cyanamide
CID 90187561
4-ethyl-2-(3-hydroxyanilino)-1H-pyrimidin-6-one
CID 135763936
2-(3-bromoanilino)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136741311
4-naphthalen-1-yl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine
CID 19966969
(2-hydroxyethylamino) 4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]pyridine-2-carboxylate
CID 139686417
cis-(1S,2R)-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 40535923

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]-1H-pyrimidin-6-one (CID 139976279) is 4-hydroxy-2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]-1H-pyrimidin-6-one is O=c1cc(O)nc(Nc2cccc(OC(F)(F)C(F)F)c2)[nH]1.
What is the InChIKey of 4-hydroxy-2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]-1H-pyrimidin-6-one?
The InChIKey is OJRHHIZAUXYPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F4N3O3/c13-10(14)12(15,16)22-7-3-1-2-6(4-7)17-11-18-8(20)5-9(21)19-11/h1-5,10H,(H3,17,18,19,20,21).
What are the key properties of 4-hydroxy-2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]-1H-pyrimidin-6-one?
4-hydroxy-2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]-1H-pyrimidin-6-one has a molecular weight of 319.21 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]-1H-pyrimidin-6-one is sourced from PubChem (CID 139976279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).