4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enoxybenzonitrile

C16H12F3N3O3 — CID 18762343

IUPAC4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enoxybenzonitrile
SMILESC=CCOc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1C#N
InChIInChI=1S/C16H12F3N3O3/c1-3-6-25-12-7-11(5-4-10(12)9-20)22-14(23)8-13(16(17,18)19)21(2)15(22)24/h3-5,7-8H,1,6H2,2H3
InChIKeyVKNNDIYHNBOOFT-UHFFFAOYSA-N
MW351.28 g/mol
LogP1.99
Rot. Bonds4

About 4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enoxybenzonitrile

4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enoxybenzonitrile (PubChem CID 18762343) has the molecular formula C16H12F3N3O3 and a molecular weight of 351.28 g/mol. Its IUPAC name is 4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enoxybenzonitrile.

Molecular Properties

Compound Name4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enoxybenzonitrile
PubChem CID18762343
Molecular FormulaC16H12F3N3O3
Molecular Weight351.28 g/mol
Exact Mass351.08
IUPAC Name4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enoxybenzonitrile
SMILESC=CCOc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1C#N
InChIInChI=1S/C16H12F3N3O3/c1-3-6-25-12-7-11(5-4-10(12)9-20)22-14(23)8-13(16(17,18)19)21(2)15(22)24/h3-5,7-8H,1,6H2,2H3
InChIKeyVKNNDIYHNBOOFT-UHFFFAOYSA-N
XLogP1.99
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enoxybenzonitrile?
The IUPAC name of 4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enoxybenzonitrile (CID 18762343) is 4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enoxybenzonitrile.
What is the SMILES notation for 4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enoxybenzonitrile?
The canonical SMILES for 4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enoxybenzonitrile is C=CCOc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1C#N.
What is the InChIKey of 4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enoxybenzonitrile?
The InChIKey is VKNNDIYHNBOOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O3/c1-3-6-25-12-7-11(5-4-10(12)9-20)22-14(23)8-13(16(17,18)19)21(2)15(22)24/h3-5,7-8H,1,6H2,2H3.
What are the key properties of 4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enoxybenzonitrile?
4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enoxybenzonitrile has a molecular weight of 351.28 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enoxybenzonitrile is sourced from PubChem (CID 18762343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).