7,7-dimethyl-2-(methylsulfonylmethyl)-6,8-dihydroquinazolin-5-one

C12H16N2O3S — CID 62474010

IUPAC7,7-dimethyl-2-(methylsulfonylmethyl)-6,8-dihydroquinazolin-5-one
SMILESCC1(C)CC(=O)c2cnc(CS(C)(=O)=O)nc2C1
InChIInChI=1S/C12H16N2O3S/c1-12(2)4-9-8(10(15)5-12)6-13-11(14-9)7-18(3,16)17/h6H,4-5,7H2,1-3H3
InChIKeyLWGORIGFLSAUII-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.18
Rot. Bonds2

About 7,7-dimethyl-2-(methylsulfonylmethyl)-6,8-dihydroquinazolin-5-one

7,7-dimethyl-2-(methylsulfonylmethyl)-6,8-dihydroquinazolin-5-one (PubChem CID 62474010) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 7,7-dimethyl-2-(methylsulfonylmethyl)-6,8-dihydroquinazolin-5-one.

Molecular Properties

Compound Name7,7-dimethyl-2-(methylsulfonylmethyl)-6,8-dihydroquinazolin-5-one
PubChem CID62474010
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name7,7-dimethyl-2-(methylsulfonylmethyl)-6,8-dihydroquinazolin-5-one
SMILESCC1(C)CC(=O)c2cnc(CS(C)(=O)=O)nc2C1
InChIInChI=1S/C12H16N2O3S/c1-12(2)4-9-8(10(15)5-12)6-13-11(14-9)7-18(3,16)17/h6H,4-5,7H2,1-3H3
InChIKeyLWGORIGFLSAUII-UHFFFAOYSA-N
XLogP1.18
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2-(methylsulfonylmethyl)-6,8-dihydroquinazolin-5-one?
The IUPAC name of 7,7-dimethyl-2-(methylsulfonylmethyl)-6,8-dihydroquinazolin-5-one (CID 62474010) is 7,7-dimethyl-2-(methylsulfonylmethyl)-6,8-dihydroquinazolin-5-one.
What is the SMILES notation for 7,7-dimethyl-2-(methylsulfonylmethyl)-6,8-dihydroquinazolin-5-one?
The canonical SMILES for 7,7-dimethyl-2-(methylsulfonylmethyl)-6,8-dihydroquinazolin-5-one is CC1(C)CC(=O)c2cnc(CS(C)(=O)=O)nc2C1.
What is the InChIKey of 7,7-dimethyl-2-(methylsulfonylmethyl)-6,8-dihydroquinazolin-5-one?
The InChIKey is LWGORIGFLSAUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-12(2)4-9-8(10(15)5-12)6-13-11(14-9)7-18(3,16)17/h6H,4-5,7H2,1-3H3.
What are the key properties of 7,7-dimethyl-2-(methylsulfonylmethyl)-6,8-dihydroquinazolin-5-one?
7,7-dimethyl-2-(methylsulfonylmethyl)-6,8-dihydroquinazolin-5-one has a molecular weight of 268.34 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-(methylsulfonylmethyl)-6,8-dihydroquinazolin-5-one is sourced from PubChem (CID 62474010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).