5-(3-amino-5-chlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one

C11H7ClF3N3O2 — CID 137067512

IUPAC5-(3-amino-5-chlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESNc1cc(Cl)cc(Oc2c(C(F)(F)F)nc[nH]c2=O)c1
InChIInChI=1S/C11H7ClF3N3O2/c12-5-1-6(16)3-7(2-5)20-8-9(11(13,14)15)17-4-18-10(8)19/h1-4H,16H2,(H,17,18,19)
InChIKeyGKKQKCMXWGCJNT-UHFFFAOYSA-N
MW305.64 g/mol
LogP2.82
Rot. Bonds2

About 5-(3-amino-5-chlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one

5-(3-amino-5-chlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 137067512) has the molecular formula C11H7ClF3N3O2 and a molecular weight of 305.64 g/mol. Its IUPAC name is 5-(3-amino-5-chlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(3-amino-5-chlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID137067512
Molecular FormulaC11H7ClF3N3O2
Molecular Weight305.64 g/mol
Exact Mass305.02
IUPAC Name5-(3-amino-5-chlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESNc1cc(Cl)cc(Oc2c(C(F)(F)F)nc[nH]c2=O)c1
InChIInChI=1S/C11H7ClF3N3O2/c12-5-1-6(16)3-7(2-5)20-8-9(11(13,14)15)17-4-18-10(8)19/h1-4H,16H2,(H,17,18,19)
InChIKeyGKKQKCMXWGCJNT-UHFFFAOYSA-N
XLogP2.82
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.64
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-fluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile;ethane
CID 177324610
5-chloro-2-methyl-3-[[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile
CID 177324589
5-[3-(difluoromethyl)-5-isocyanophenoxy]-4-(1,1,2,2-tetrafluoroethyl)-1H-pyrimidin-6-one
CID 163587605
4-[(5-chloro-3-pyridinyl)oxy]-5-iodo-1H-pyrimidin-6-one
CID 114676453
3-chloro-5-[[2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]oxy]benzonitrile
CID 58460048
2-(2-aminopyrimidin-5-yl)-5-[4-chloro-3-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046741
5-chloro-4-(2-fluoropropan-2-yl)-1H-pyrimidin-6-one
CID 135627623
5-amino-4-[4-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one
CID 103240889
2-(5-amino-1,2,4-triazol-1-yl)-5-(3,4-dichlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046875
5-acetyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 135850586
3-chloro-5-[1-[[2-(4-fluorophenyl)-6-oxo-1H-pyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86578689
4-(4-amino-2,5-difluorophenoxy)-5-iodo-1H-pyrimidin-6-one
CID 114578763

Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-5-chlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(3-amino-5-chlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 137067512) is 5-(3-amino-5-chlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(3-amino-5-chlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(3-amino-5-chlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one is Nc1cc(Cl)cc(Oc2c(C(F)(F)F)nc[nH]c2=O)c1.
What is the InChIKey of 5-(3-amino-5-chlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is GKKQKCMXWGCJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3N3O2/c12-5-1-6(16)3-7(2-5)20-8-9(11(13,14)15)17-4-18-10(8)19/h1-4H,16H2,(H,17,18,19).
What are the key properties of 5-(3-amino-5-chlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
5-(3-amino-5-chlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 305.64 g/mol, XLogP of 2.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-5-chlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137067512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).