3-(3-ethyl-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl)-5-methylbenzonitrile

C18H19N3O3 — CID 25215428

IUPAC3-(3-ethyl-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl)-5-methylbenzonitrile
SMILESCCn1c(C(=O)c2cc(C)cc(C#N)c2)c(C(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C18H19N3O3/c1-5-21-15(14(10(2)3)17(23)20-18(21)24)16(22)13-7-11(4)6-12(8-13)9-19/h6-8,10H,5H2,1-4H3,(H,20,23,24)
InChIKeyAYPIJAMXGVYYRQ-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.09
Rot. Bonds4

About 3-(3-ethyl-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl)-5-methylbenzonitrile

3-(3-ethyl-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl)-5-methylbenzonitrile (PubChem CID 25215428) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 3-(3-ethyl-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl)-5-methylbenzonitrile.

Molecular Properties

Compound Name3-(3-ethyl-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl)-5-methylbenzonitrile
PubChem CID25215428
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name3-(3-ethyl-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl)-5-methylbenzonitrile
SMILESCCn1c(C(=O)c2cc(C)cc(C#N)c2)c(C(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C18H19N3O3/c1-5-21-15(14(10(2)3)17(23)20-18(21)24)16(22)13-7-11(4)6-12(8-13)9-19/h6-8,10H,5H2,1-4H3,(H,20,23,24)
InChIKeyAYPIJAMXGVYYRQ-UHFFFAOYSA-N
XLogP2.09
TPSA95.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.09
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-ylpyrimidine-4-carbonyl)-5-methylbenzonitrile?
The IUPAC name of 3-(3-ethyl-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl)-5-methylbenzonitrile (CID 25215428) is 3-(3-ethyl-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl)-5-methylbenzonitrile.
What is the SMILES notation for 3-(3-ethyl-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl)-5-methylbenzonitrile?
The canonical SMILES for 3-(3-ethyl-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl)-5-methylbenzonitrile is CCn1c(C(=O)c2cc(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-ylpyrimidine-4-carbonyl)-5-methylbenzonitrile?
The InChIKey is AYPIJAMXGVYYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-5-21-15(14(10(2)3)17(23)20-18(21)24)16(22)13-7-11(4)6-12(8-13)9-19/h6-8,10H,5H2,1-4H3,(H,20,23,24).
What are the key properties of 3-(3-ethyl-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl)-5-methylbenzonitrile?
3-(3-ethyl-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl)-5-methylbenzonitrile has a molecular weight of 325.37 g/mol, XLogP of 2.09, 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-ylpyrimidine-4-carbonyl)-5-methylbenzonitrile is sourced from PubChem (CID 25215428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).