1-benzyl-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione

C22H22N2O3 — CID 5280008

IUPAC1-benzyl-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione
SMILESCCc1c(C(=O)c2cc(C)cc(C)c2)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H22N2O3/c1-4-18-19(20(25)17-11-14(2)10-15(3)12-17)24(22(27)23-21(18)26)13-16-8-6-5-7-9-16/h5-12H,4,13H2,1-3H3,(H,23,26,27)
InChIKeyLHJSBTOSBYRXRM-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.00
Rot. Bonds5

About 1-benzyl-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione

1-benzyl-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione (PubChem CID 5280008) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-benzyl-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-benzyl-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione
PubChem CID5280008
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name1-benzyl-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione
SMILESCCc1c(C(=O)c2cc(C)cc(C)c2)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H22N2O3/c1-4-18-19(20(25)17-11-14(2)10-15(3)12-17)24(22(27)23-21(18)26)13-16-8-6-5-7-9-16/h5-12H,4,13H2,1-3H3,(H,23,26,27)
InChIKeyLHJSBTOSBYRXRM-UHFFFAOYSA-N
XLogP3.00
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione?
The IUPAC name of 1-benzyl-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione (CID 5280008) is 1-benzyl-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione.
What is the SMILES notation for 1-benzyl-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione?
The canonical SMILES for 1-benzyl-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione is CCc1c(C(=O)c2cc(C)cc(C)c2)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 1-benzyl-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione?
The InChIKey is LHJSBTOSBYRXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-4-18-19(20(25)17-11-14(2)10-15(3)12-17)24(22(27)23-21(18)26)13-16-8-6-5-7-9-16/h5-12H,4,13H2,1-3H3,(H,23,26,27).
What are the key properties of 1-benzyl-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione?
1-benzyl-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione has a molecular weight of 362.43 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione is sourced from PubChem (CID 5280008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).