3-(3-ethyl-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl)oxy-5-methylbenzonitrile

C17H19N3O3 — CID 46880423

IUPAC3-(3-ethyl-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl)oxy-5-methylbenzonitrile
SMILESCCn1c(Oc2cc(C)cc(C#N)c2)c(C(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C17H19N3O3/c1-5-20-16(14(10(2)3)15(21)19-17(20)22)23-13-7-11(4)6-12(8-13)9-18/h6-8,10H,5H2,1-4H3,(H,19,21,22)
InChIKeyAUHYONHOZDSKGH-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.65
Rot. Bonds4

About 3-(3-ethyl-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl)oxy-5-methylbenzonitrile

3-(3-ethyl-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl)oxy-5-methylbenzonitrile (PubChem CID 46880423) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 3-(3-ethyl-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl)oxy-5-methylbenzonitrile.

Molecular Properties

Compound Name3-(3-ethyl-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl)oxy-5-methylbenzonitrile
PubChem CID46880423
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name3-(3-ethyl-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl)oxy-5-methylbenzonitrile
SMILESCCn1c(Oc2cc(C)cc(C#N)c2)c(C(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C17H19N3O3/c1-5-20-16(14(10(2)3)15(21)19-17(20)22)23-13-7-11(4)6-12(8-13)9-18/h6-8,10H,5H2,1-4H3,(H,19,21,22)
InChIKeyAUHYONHOZDSKGH-UHFFFAOYSA-N
XLogP2.65
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl)oxy-5-methylbenzonitrile?
The IUPAC name of 3-(3-ethyl-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl)oxy-5-methylbenzonitrile (CID 46880423) is 3-(3-ethyl-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl)oxy-5-methylbenzonitrile.
What is the SMILES notation for 3-(3-ethyl-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl)oxy-5-methylbenzonitrile?
The canonical SMILES for 3-(3-ethyl-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl)oxy-5-methylbenzonitrile is CCn1c(Oc2cc(C)cc(C#N)c2)c(C(C)C)c(=O)[nH]c1=O.
What is the InChIKey of 3-(3-ethyl-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl)oxy-5-methylbenzonitrile?
The InChIKey is AUHYONHOZDSKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-5-20-16(14(10(2)3)15(21)19-17(20)22)23-13-7-11(4)6-12(8-13)9-18/h6-8,10H,5H2,1-4H3,(H,19,21,22).
What are the key properties of 3-(3-ethyl-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl)oxy-5-methylbenzonitrile?
3-(3-ethyl-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl)oxy-5-methylbenzonitrile has a molecular weight of 313.36 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl)oxy-5-methylbenzonitrile is sourced from PubChem (CID 46880423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).