4-[3,5-bis(trifluoromethyl)phenoxy]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C15H9F6N3O3 — CID 24587400

IUPAC4-[3,5-bis(trifluoromethyl)phenoxy]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C15H9F6N3O3/c1-23-11(25)10(6-22)12(24(2)13(23)26)27-9-4-7(14(16,17)18)3-8(5-9)15(19,20)21/h3-5H,1-2H3
InChIKeyCNSAKMOOGCFHEX-UHFFFAOYSA-N
MW393.24 g/mol
LogP2.79
Rot. Bonds2

About 4-[3,5-bis(trifluoromethyl)phenoxy]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-[3,5-bis(trifluoromethyl)phenoxy]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 24587400) has the molecular formula C15H9F6N3O3 and a molecular weight of 393.24 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenoxy]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenoxy]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID24587400
Molecular FormulaC15H9F6N3O3
Molecular Weight393.24 g/mol
Exact Mass393.05
IUPAC Name4-[3,5-bis(trifluoromethyl)phenoxy]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C15H9F6N3O3/c1-23-11(25)10(6-22)12(24(2)13(23)26)27-9-4-7(14(16,17)18)3-8(5-9)15(19,20)21/h3-5H,1-2H3
InChIKeyCNSAKMOOGCFHEX-UHFFFAOYSA-N
XLogP2.79
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.24
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenoxy]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenoxy]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 24587400) is 4-[3,5-bis(trifluoromethyl)phenoxy]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenoxy]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenoxy]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is Cn1c(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C#N)c(=O)n(C)c1=O.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenoxy]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is CNSAKMOOGCFHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F6N3O3/c1-23-11(25)10(6-22)12(24(2)13(23)26)27-9-4-7(14(16,17)18)3-8(5-9)15(19,20)21/h3-5H,1-2H3.
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenoxy]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-[3,5-bis(trifluoromethyl)phenoxy]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 393.24 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)phenoxy]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 24587400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).