6-benzyl-3-hexyl-1-(methoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione

C22H32N2O3 — CID 142656467

IUPAC6-benzyl-3-hexyl-1-(methoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
SMILESCCCCCCn1c(=O)c(C(C)C)c(Cc2ccccc2)n(COC)c1=O
InChIInChI=1S/C22H32N2O3/c1-5-6-7-11-14-23-21(25)20(17(2)3)19(24(16-27-4)22(23)26)15-18-12-9-8-10-13-18/h8-10,12-13,17H,5-7,11,14-16H2,1-4H3
InChIKeyNVIJMHJRBFXALF-UHFFFAOYSA-N
MW372.51 g/mol
LogP3.91
Rot. Bonds10

About 6-benzyl-3-hexyl-1-(methoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione

6-benzyl-3-hexyl-1-(methoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione (PubChem CID 142656467) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is 6-benzyl-3-hexyl-1-(methoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-benzyl-3-hexyl-1-(methoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
PubChem CID142656467
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name6-benzyl-3-hexyl-1-(methoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
SMILESCCCCCCn1c(=O)c(C(C)C)c(Cc2ccccc2)n(COC)c1=O
InChIInChI=1S/C22H32N2O3/c1-5-6-7-11-14-23-21(25)20(17(2)3)19(24(16-27-4)22(23)26)15-18-12-9-8-10-13-18/h8-10,12-13,17H,5-7,11,14-16H2,1-4H3
InChIKeyNVIJMHJRBFXALF-UHFFFAOYSA-N
XLogP3.91
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-benzyl-1,3-dihexyl-5-propan-2-ylpyrimidine-2,4-dione
CID 142656419
5,6-dibenzyl-1,3-dihexylpyrimidine-2,4-dione
CID 142656477
6-benzyl-5-ethyl-1,3-dipentylpyrimidine-2,4-dione
CID 142656479
6-benzyl-3-phenacyl-1-(phenylmethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 10600839
1-hexyl-6-(naphthalen-2-ylmethyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 142656474
3-(dimethoxymethyl)-1-hexyl-4-methoxyquinolin-2-one
CID 5274973
6-benzyl-5-ethyl-1-pentylpyrimidine-2,4-dione
CID 142656446
6-benzyl-1-[4-(4-fluorophenyl)butyl]-5-propan-2-ylpyrimidine-2,4-dione
CID 52937849
2-benzyl-6-bromo-4-heptyl-1,2,4-triazine-3,5-dione
CID 68582474
2-benzyl-1-hexadecylbenzimidazole
CID 4627397
8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octylpurine-2,6-dione
CID 5026553
8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octadecylpurine-2,6-dione
CID 3309843

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-hexyl-1-(methoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione?
The IUPAC name of 6-benzyl-3-hexyl-1-(methoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione (CID 142656467) is 6-benzyl-3-hexyl-1-(methoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione.
What is the SMILES notation for 6-benzyl-3-hexyl-1-(methoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione?
The canonical SMILES for 6-benzyl-3-hexyl-1-(methoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione is CCCCCCn1c(=O)c(C(C)C)c(Cc2ccccc2)n(COC)c1=O.
What is the InChIKey of 6-benzyl-3-hexyl-1-(methoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione?
The InChIKey is NVIJMHJRBFXALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-5-6-7-11-14-23-21(25)20(17(2)3)19(24(16-27-4)22(23)26)15-18-12-9-8-10-13-18/h8-10,12-13,17H,5-7,11,14-16H2,1-4H3.
What are the key properties of 6-benzyl-3-hexyl-1-(methoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione?
6-benzyl-3-hexyl-1-(methoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione has a molecular weight of 372.51 g/mol, XLogP of 3.91, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-hexyl-1-(methoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 142656467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).