3-[1,4-dimethyl-2,6-dioxo-3-(trifluoromethyl)pyrimidin-5-yl]-4-phenylbenzonitrile

C20H14F3N3O2 — CID 174717459

IUPAC3-[1,4-dimethyl-2,6-dioxo-3-(trifluoromethyl)pyrimidin-5-yl]-4-phenylbenzonitrile
SMILESCc1c(-c2cc(C#N)ccc2-c2ccccc2)c(=O)n(C)c(=O)n1C(F)(F)F
InChIInChI=1S/C20H14F3N3O2/c1-12-17(18(27)25(2)19(28)26(12)20(21,22)23)16-10-13(11-24)8-9-15(16)14-6-4-3-5-7-14/h3-10H,1-2H3
InChIKeyTYGPPAPKZQWLDJ-UHFFFAOYSA-N
MW385.35 g/mol
LogP3.54
Rot. Bonds2

About 3-[1,4-dimethyl-2,6-dioxo-3-(trifluoromethyl)pyrimidin-5-yl]-4-phenylbenzonitrile

3-[1,4-dimethyl-2,6-dioxo-3-(trifluoromethyl)pyrimidin-5-yl]-4-phenylbenzonitrile (PubChem CID 174717459) has the molecular formula C20H14F3N3O2 and a molecular weight of 385.35 g/mol. Its IUPAC name is 3-[1,4-dimethyl-2,6-dioxo-3-(trifluoromethyl)pyrimidin-5-yl]-4-phenylbenzonitrile.

Molecular Properties

Compound Name3-[1,4-dimethyl-2,6-dioxo-3-(trifluoromethyl)pyrimidin-5-yl]-4-phenylbenzonitrile
PubChem CID174717459
Molecular FormulaC20H14F3N3O2
Molecular Weight385.35 g/mol
Exact Mass385.10
IUPAC Name3-[1,4-dimethyl-2,6-dioxo-3-(trifluoromethyl)pyrimidin-5-yl]-4-phenylbenzonitrile
SMILESCc1c(-c2cc(C#N)ccc2-c2ccccc2)c(=O)n(C)c(=O)n1C(F)(F)F
InChIInChI=1S/C20H14F3N3O2/c1-12-17(18(27)25(2)19(28)26(12)20(21,22)23)16-10-13(11-24)8-9-15(16)14-6-4-3-5-7-14/h3-10H,1-2H3
InChIKeyTYGPPAPKZQWLDJ-UHFFFAOYSA-N
XLogP3.54
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1,4-dimethyl-2,6-dioxo-3-(trifluoromethyl)pyrimidin-5-yl]-4-phenylbenzonitrile?
The IUPAC name of 3-[1,4-dimethyl-2,6-dioxo-3-(trifluoromethyl)pyrimidin-5-yl]-4-phenylbenzonitrile (CID 174717459) is 3-[1,4-dimethyl-2,6-dioxo-3-(trifluoromethyl)pyrimidin-5-yl]-4-phenylbenzonitrile.
What is the SMILES notation for 3-[1,4-dimethyl-2,6-dioxo-3-(trifluoromethyl)pyrimidin-5-yl]-4-phenylbenzonitrile?
The canonical SMILES for 3-[1,4-dimethyl-2,6-dioxo-3-(trifluoromethyl)pyrimidin-5-yl]-4-phenylbenzonitrile is Cc1c(-c2cc(C#N)ccc2-c2ccccc2)c(=O)n(C)c(=O)n1C(F)(F)F.
What is the InChIKey of 3-[1,4-dimethyl-2,6-dioxo-3-(trifluoromethyl)pyrimidin-5-yl]-4-phenylbenzonitrile?
The InChIKey is TYGPPAPKZQWLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O2/c1-12-17(18(27)25(2)19(28)26(12)20(21,22)23)16-10-13(11-24)8-9-15(16)14-6-4-3-5-7-14/h3-10H,1-2H3.
What are the key properties of 3-[1,4-dimethyl-2,6-dioxo-3-(trifluoromethyl)pyrimidin-5-yl]-4-phenylbenzonitrile?
3-[1,4-dimethyl-2,6-dioxo-3-(trifluoromethyl)pyrimidin-5-yl]-4-phenylbenzonitrile has a molecular weight of 385.35 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,4-dimethyl-2,6-dioxo-3-(trifluoromethyl)pyrimidin-5-yl]-4-phenylbenzonitrile is sourced from PubChem (CID 174717459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).