7-(dimethylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one

C16H21N3O2S — CID 138696777

IUPAC7-(dimethylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
SMILESCN(C)c1ccc2c(=O)[nH]c(CSC3CCOCC3)nc2c1
InChIInChI=1S/C16H21N3O2S/c1-19(2)11-3-4-13-14(9-11)17-15(18-16(13)20)10-22-12-5-7-21-8-6-12/h3-4,9,12H,5-8,10H2,1-2H3,(H,17,18,20)
InChIKeyVGEZJIVPUSEIJP-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.40
Rot. Bonds4

About 7-(dimethylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one

7-(dimethylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one (PubChem CID 138696777) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 7-(dimethylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-(dimethylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
PubChem CID138696777
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name7-(dimethylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
SMILESCN(C)c1ccc2c(=O)[nH]c(CSC3CCOCC3)nc2c1
InChIInChI=1S/C16H21N3O2S/c1-19(2)11-3-4-13-14(9-11)17-15(18-16(13)20)10-22-12-5-7-21-8-6-12/h3-4,9,12H,5-8,10H2,1-2H3,(H,17,18,20)
InChIKeyVGEZJIVPUSEIJP-UHFFFAOYSA-N
XLogP2.40
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(dimethylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The IUPAC name of 7-(dimethylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one (CID 138696777) is 7-(dimethylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 7-(dimethylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The canonical SMILES for 7-(dimethylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one is CN(C)c1ccc2c(=O)[nH]c(CSC3CCOCC3)nc2c1.
What is the InChIKey of 7-(dimethylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The InChIKey is VGEZJIVPUSEIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-19(2)11-3-4-13-14(9-11)17-15(18-16(13)20)10-22-12-5-7-21-8-6-12/h3-4,9,12H,5-8,10H2,1-2H3,(H,17,18,20).
What are the key properties of 7-(dimethylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
7-(dimethylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one has a molecular weight of 319.43 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dimethylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 138696777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).