5-benzyl-3-(4-hydroxybutyl)-6-methoxy-1-methylquinazoline-2,4-dione

C21H24N2O4 — CID 118869720

IUPAC5-benzyl-3-(4-hydroxybutyl)-6-methoxy-1-methylquinazoline-2,4-dione
SMILESCOc1ccc2c(c1Cc1ccccc1)c(=O)n(CCCCO)c(=O)n2C
InChIInChI=1S/C21H24N2O4/c1-22-17-10-11-18(27-2)16(14-15-8-4-3-5-9-15)19(17)20(25)23(21(22)26)12-6-7-13-24/h3-5,8-11,24H,6-7,12-14H2,1-2H3
InChIKeyWPTLYCFRQVDJGA-UHFFFAOYSA-N
MW368.43 g/mol
LogP2.07
Rot. Bonds7

About 5-benzyl-3-(4-hydroxybutyl)-6-methoxy-1-methylquinazoline-2,4-dione

5-benzyl-3-(4-hydroxybutyl)-6-methoxy-1-methylquinazoline-2,4-dione (PubChem CID 118869720) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 5-benzyl-3-(4-hydroxybutyl)-6-methoxy-1-methylquinazoline-2,4-dione.

Molecular Properties

Compound Name5-benzyl-3-(4-hydroxybutyl)-6-methoxy-1-methylquinazoline-2,4-dione
PubChem CID118869720
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name5-benzyl-3-(4-hydroxybutyl)-6-methoxy-1-methylquinazoline-2,4-dione
SMILESCOc1ccc2c(c1Cc1ccccc1)c(=O)n(CCCCO)c(=O)n2C
InChIInChI=1S/C21H24N2O4/c1-22-17-10-11-18(27-2)16(14-15-8-4-3-5-9-15)19(17)20(25)23(21(22)26)12-6-7-13-24/h3-5,8-11,24H,6-7,12-14H2,1-2H3
InChIKeyWPTLYCFRQVDJGA-UHFFFAOYSA-N
XLogP2.07
TPSA73.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-(4-hydroxybutyl)-6-methoxy-1-methylquinazoline-2,4-dione?
The IUPAC name of 5-benzyl-3-(4-hydroxybutyl)-6-methoxy-1-methylquinazoline-2,4-dione (CID 118869720) is 5-benzyl-3-(4-hydroxybutyl)-6-methoxy-1-methylquinazoline-2,4-dione.
What is the SMILES notation for 5-benzyl-3-(4-hydroxybutyl)-6-methoxy-1-methylquinazoline-2,4-dione?
The canonical SMILES for 5-benzyl-3-(4-hydroxybutyl)-6-methoxy-1-methylquinazoline-2,4-dione is COc1ccc2c(c1Cc1ccccc1)c(=O)n(CCCCO)c(=O)n2C.
What is the InChIKey of 5-benzyl-3-(4-hydroxybutyl)-6-methoxy-1-methylquinazoline-2,4-dione?
The InChIKey is WPTLYCFRQVDJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-22-17-10-11-18(27-2)16(14-15-8-4-3-5-9-15)19(17)20(25)23(21(22)26)12-6-7-13-24/h3-5,8-11,24H,6-7,12-14H2,1-2H3.
What are the key properties of 5-benzyl-3-(4-hydroxybutyl)-6-methoxy-1-methylquinazoline-2,4-dione?
5-benzyl-3-(4-hydroxybutyl)-6-methoxy-1-methylquinazoline-2,4-dione has a molecular weight of 368.43 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-(4-hydroxybutyl)-6-methoxy-1-methylquinazoline-2,4-dione is sourced from PubChem (CID 118869720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).