1-butyl-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione

C20H26N2O3 — CID 58203491

IUPAC1-butyl-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione
SMILESCCCCn1c(C(=O)c2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C20H26N2O3/c1-6-7-8-22-17(16(12(2)3)19(24)21-20(22)25)18(23)15-10-13(4)9-14(5)11-15/h9-12H,6-8H2,1-5H3,(H,21,24,25)
InChIKeyHNWVLZMNYREBMP-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.31
Rot. Bonds6

About 1-butyl-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione

1-butyl-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione (PubChem CID 58203491) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-butyl-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-butyl-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione
PubChem CID58203491
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name1-butyl-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione
SMILESCCCCn1c(C(=O)c2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C20H26N2O3/c1-6-7-8-22-17(16(12(2)3)19(24)21-20(22)25)18(23)15-10-13(4)9-14(5)11-15/h9-12H,6-8H2,1-5H3,(H,21,24,25)
InChIKeyHNWVLZMNYREBMP-UHFFFAOYSA-N
XLogP3.31
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione?
The IUPAC name of 1-butyl-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione (CID 58203491) is 1-butyl-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione.
What is the SMILES notation for 1-butyl-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione?
The canonical SMILES for 1-butyl-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione is CCCCn1c(C(=O)c2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O.
What is the InChIKey of 1-butyl-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione?
The InChIKey is HNWVLZMNYREBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-6-7-8-22-17(16(12(2)3)19(24)21-20(22)25)18(23)15-10-13(4)9-14(5)11-15/h9-12H,6-8H2,1-5H3,(H,21,24,25).
What are the key properties of 1-butyl-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione?
1-butyl-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione has a molecular weight of 342.44 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 58203491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).