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

C14H10F3N3O3 — CID 24605029

IUPAC1,3-dimethyl-2,4-dioxo-6-[4-(trifluoromethyl)phenoxy]pyrimidine-5-carbonitrile
SMILESCn1c(Oc2ccc(C(F)(F)F)cc2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C14H10F3N3O3/c1-19-11(21)10(7-18)12(20(2)13(19)22)23-9-5-3-8(4-6-9)14(15,16)17/h3-6H,1-2H3
InChIKeyMVVJPGIKJNZIPN-UHFFFAOYSA-N
MW325.25 g/mol
LogP1.77
Rot. Bonds2

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

1,3-dimethyl-2,4-dioxo-6-[4-(trifluoromethyl)phenoxy]pyrimidine-5-carbonitrile (PubChem CID 24605029) has the molecular formula C14H10F3N3O3 and a molecular weight of 325.25 g/mol. Its IUPAC name is 1,3-dimethyl-2,4-dioxo-6-[4-(trifluoromethyl)phenoxy]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-2,4-dioxo-6-[4-(trifluoromethyl)phenoxy]pyrimidine-5-carbonitrile
PubChem CID24605029
Molecular FormulaC14H10F3N3O3
Molecular Weight325.25 g/mol
Exact Mass325.07
IUPAC Name1,3-dimethyl-2,4-dioxo-6-[4-(trifluoromethyl)phenoxy]pyrimidine-5-carbonitrile
SMILESCn1c(Oc2ccc(C(F)(F)F)cc2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C14H10F3N3O3/c1-19-11(21)10(7-18)12(20(2)13(19)22)23-9-5-3-8(4-6-9)14(15,16)17/h3-6H,1-2H3
InChIKeyMVVJPGIKJNZIPN-UHFFFAOYSA-N
XLogP1.77
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2,4-dioxo-6-[4-(trifluoromethyl)phenoxy]pyrimidine-5-carbonitrile?
The IUPAC name of 1,3-dimethyl-2,4-dioxo-6-[4-(trifluoromethyl)phenoxy]pyrimidine-5-carbonitrile (CID 24605029) is 1,3-dimethyl-2,4-dioxo-6-[4-(trifluoromethyl)phenoxy]pyrimidine-5-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-2,4-dioxo-6-[4-(trifluoromethyl)phenoxy]pyrimidine-5-carbonitrile?
The canonical SMILES for 1,3-dimethyl-2,4-dioxo-6-[4-(trifluoromethyl)phenoxy]pyrimidine-5-carbonitrile is Cn1c(Oc2ccc(C(F)(F)F)cc2)c(C#N)c(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-2,4-dioxo-6-[4-(trifluoromethyl)phenoxy]pyrimidine-5-carbonitrile?
The InChIKey is MVVJPGIKJNZIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O3/c1-19-11(21)10(7-18)12(20(2)13(19)22)23-9-5-3-8(4-6-9)14(15,16)17/h3-6H,1-2H3.
What are the key properties of 1,3-dimethyl-2,4-dioxo-6-[4-(trifluoromethyl)phenoxy]pyrimidine-5-carbonitrile?
1,3-dimethyl-2,4-dioxo-6-[4-(trifluoromethyl)phenoxy]pyrimidine-5-carbonitrile has a molecular weight of 325.25 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2,4-dioxo-6-[4-(trifluoromethyl)phenoxy]pyrimidine-5-carbonitrile is sourced from PubChem (CID 24605029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).