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

C20H23N3O3 — CID 25212990

IUPAC3-(3-butyl-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl)-5-methylbenzonitrile
SMILESCCCCn1c(C(=O)c2cc(C)cc(C#N)c2)c(C(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C20H23N3O3/c1-5-6-7-23-17(16(12(2)3)19(25)22-20(23)26)18(24)15-9-13(4)8-14(10-15)11-21/h8-10,12H,5-7H2,1-4H3,(H,22,25,26)
InChIKeyPPJRWFFVCKGABJ-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.87
Rot. Bonds6

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

3-(3-butyl-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl)-5-methylbenzonitrile (PubChem CID 25212990) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-(3-butyl-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl)-5-methylbenzonitrile.

Molecular Properties

Compound Name3-(3-butyl-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl)-5-methylbenzonitrile
PubChem CID25212990
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name3-(3-butyl-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl)-5-methylbenzonitrile
SMILESCCCCn1c(C(=O)c2cc(C)cc(C#N)c2)c(C(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C20H23N3O3/c1-5-6-7-23-17(16(12(2)3)19(25)22-20(23)26)18(24)15-9-13(4)8-14(10-15)11-21/h8-10,12H,5-7H2,1-4H3,(H,22,25,26)
InChIKeyPPJRWFFVCKGABJ-UHFFFAOYSA-N
XLogP2.87
TPSA95.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-butyl-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl)-5-methylbenzonitrile?
The IUPAC name of 3-(3-butyl-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl)-5-methylbenzonitrile (CID 25212990) is 3-(3-butyl-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl)-5-methylbenzonitrile.
What is the SMILES notation for 3-(3-butyl-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl)-5-methylbenzonitrile?
The canonical SMILES for 3-(3-butyl-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl)-5-methylbenzonitrile is CCCCn1c(C(=O)c2cc(C)cc(C#N)c2)c(C(C)C)c(=O)[nH]c1=O.
What is the InChIKey of 3-(3-butyl-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl)-5-methylbenzonitrile?
The InChIKey is PPJRWFFVCKGABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-5-6-7-23-17(16(12(2)3)19(25)22-20(23)26)18(24)15-9-13(4)8-14(10-15)11-21/h8-10,12H,5-7H2,1-4H3,(H,22,25,26).
What are the key properties of 3-(3-butyl-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl)-5-methylbenzonitrile?
3-(3-butyl-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl)-5-methylbenzonitrile has a molecular weight of 353.42 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butyl-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl)-5-methylbenzonitrile is sourced from PubChem (CID 25212990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).