4,6-bis[3-(trifluoromethyl)phenoxy]-1H-pyrimidin-2-one

C18H10F6N2O3 — CID 4035854

IUPAC4,6-bis[3-(trifluoromethyl)phenoxy]-1H-pyrimidin-2-one
SMILESO=c1nc(Oc2cccc(C(F)(F)F)c2)cc(Oc2cccc(C(F)(F)F)c2)[nH]1
InChIInChI=1S/C18H10F6N2O3/c19-17(20,21)10-3-1-5-12(7-10)28-14-9-15(26-16(27)25-14)29-13-6-2-4-11(8-13)18(22,23)24/h1-9H,(H,25,26,27)
InChIKeyYMWAEUVISMTDQH-UHFFFAOYSA-N
MW416.28 g/mol
LogP5.39
Rot. Bonds4

About 4,6-bis[3-(trifluoromethyl)phenoxy]-1H-pyrimidin-2-one

4,6-bis[3-(trifluoromethyl)phenoxy]-1H-pyrimidin-2-one (PubChem CID 4035854) has the molecular formula C18H10F6N2O3 and a molecular weight of 416.28 g/mol. Its IUPAC name is 4,6-bis[3-(trifluoromethyl)phenoxy]-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4,6-bis[3-(trifluoromethyl)phenoxy]-1H-pyrimidin-2-one
PubChem CID4035854
Molecular FormulaC18H10F6N2O3
Molecular Weight416.28 g/mol
Exact Mass416.06
IUPAC Name4,6-bis[3-(trifluoromethyl)phenoxy]-1H-pyrimidin-2-one
SMILESO=c1nc(Oc2cccc(C(F)(F)F)c2)cc(Oc2cccc(C(F)(F)F)c2)[nH]1
InChIInChI=1S/C18H10F6N2O3/c19-17(20,21)10-3-1-5-12(7-10)28-14-9-15(26-16(27)25-14)29-13-6-2-4-11(8-13)18(22,23)24/h1-9H,(H,25,26,27)
InChIKeyYMWAEUVISMTDQH-UHFFFAOYSA-N
XLogP5.39
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.28
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4,6-bis[3-(trifluoromethyl)phenoxy]-1H-pyrimidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxylic acid
CID 4271775
4-methylsulfanyl-2,6-bis[3-(trifluoromethyl)phenoxy]pyridine
CID 21471060
4,6-bis[3-(trifluoromethyl)phenoxy]pyrimidine
CID 11516885
4-methyl-6-[3-(trifluoromethyl)phenoxy]pyrimidin-2-amine
CID 14724234
N-ethyl-2-methyl-6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-amine
CID 80874519
6-[3-(trifluoromethyl)phenoxy]pyridazin-3-amine
CID 14294275
2-chloro-6-[3-(trifluoromethyl)phenoxy]pyridine-4-carbonitrile
CID 83072753
4-methyl-6-[3-(trifluoromethyl)phenoxy]-2-[4-(trifluoromethyl)phenoxy]pyrimidine
CID 152556619
6-[3-(trifluoromethyl)phenoxy]pyrazine-2-carboxylic acid
CID 15790812
4-methyl-5-[3-(trifluoromethyl)phenoxy]-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 135545032
4-methyl-2-[(E)-4,4,4-trifluorobut-2-enoxy]-6-[3-(trifluoromethyl)phenoxy]pyridine
CID 22572629
2-methoxy-6-[3-(trifluoromethyl)phenoxy]pyridin-3-amine
CID 43262396

Frequently Asked Questions

What is the IUPAC name of 4,6-bis[3-(trifluoromethyl)phenoxy]-1H-pyrimidin-2-one?
The IUPAC name of 4,6-bis[3-(trifluoromethyl)phenoxy]-1H-pyrimidin-2-one (CID 4035854) is 4,6-bis[3-(trifluoromethyl)phenoxy]-1H-pyrimidin-2-one.
What is the SMILES notation for 4,6-bis[3-(trifluoromethyl)phenoxy]-1H-pyrimidin-2-one?
The canonical SMILES for 4,6-bis[3-(trifluoromethyl)phenoxy]-1H-pyrimidin-2-one is O=c1nc(Oc2cccc(C(F)(F)F)c2)cc(Oc2cccc(C(F)(F)F)c2)[nH]1.
What is the InChIKey of 4,6-bis[3-(trifluoromethyl)phenoxy]-1H-pyrimidin-2-one?
The InChIKey is YMWAEUVISMTDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F6N2O3/c19-17(20,21)10-3-1-5-12(7-10)28-14-9-15(26-16(27)25-14)29-13-6-2-4-11(8-13)18(22,23)24/h1-9H,(H,25,26,27).
What are the key properties of 4,6-bis[3-(trifluoromethyl)phenoxy]-1H-pyrimidin-2-one?
4,6-bis[3-(trifluoromethyl)phenoxy]-1H-pyrimidin-2-one has a molecular weight of 416.28 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[3-(trifluoromethyl)phenoxy]-1H-pyrimidin-2-one is sourced from PubChem (CID 4035854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).