2-butyl-6-(hydroxymethyl)-3H-quinazolin-4-one

C13H16N2O2 — CID 135689363

IUPAC2-butyl-6-(hydroxymethyl)-3H-quinazolin-4-one
SMILESCCCCc1nc2ccc(CO)cc2c(=O)[nH]1
InChIInChI=1S/C13H16N2O2/c1-2-3-4-12-14-11-6-5-9(8-16)7-10(11)13(17)15-12/h5-7,16H,2-4,8H2,1H3,(H,14,15,17)
InChIKeyUGBUVTZCQLQZTK-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.76
Rot. Bonds4

About 2-butyl-6-(hydroxymethyl)-3H-quinazolin-4-one

2-butyl-6-(hydroxymethyl)-3H-quinazolin-4-one (PubChem CID 135689363) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-butyl-6-(hydroxymethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-butyl-6-(hydroxymethyl)-3H-quinazolin-4-one
PubChem CID135689363
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name2-butyl-6-(hydroxymethyl)-3H-quinazolin-4-one
SMILESCCCCc1nc2ccc(CO)cc2c(=O)[nH]1
InChIInChI=1S/C13H16N2O2/c1-2-3-4-12-14-11-6-5-9(8-16)7-10(11)13(17)15-12/h5-7,16H,2-4,8H2,1H3,(H,14,15,17)
InChIKeyUGBUVTZCQLQZTK-UHFFFAOYSA-N
XLogP1.76
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-(hydroxymethyl)-3H-quinazolin-4-one?
The IUPAC name of 2-butyl-6-(hydroxymethyl)-3H-quinazolin-4-one (CID 135689363) is 2-butyl-6-(hydroxymethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-butyl-6-(hydroxymethyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-butyl-6-(hydroxymethyl)-3H-quinazolin-4-one is CCCCc1nc2ccc(CO)cc2c(=O)[nH]1.
What is the InChIKey of 2-butyl-6-(hydroxymethyl)-3H-quinazolin-4-one?
The InChIKey is UGBUVTZCQLQZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-2-3-4-12-14-11-6-5-9(8-16)7-10(11)13(17)15-12/h5-7,16H,2-4,8H2,1H3,(H,14,15,17).
What are the key properties of 2-butyl-6-(hydroxymethyl)-3H-quinazolin-4-one?
2-butyl-6-(hydroxymethyl)-3H-quinazolin-4-one has a molecular weight of 232.28 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-(hydroxymethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 135689363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).