2-[(1-methylsulfinylpropan-2-ylamino)methyl]-3H-quinazolin-4-one

C13H17N3O2S — CID 136931896

IUPAC2-[(1-methylsulfinylpropan-2-ylamino)methyl]-3H-quinazolin-4-one
SMILESCC(CS(C)=O)NCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C13H17N3O2S/c1-9(8-19(2)18)14-7-12-15-11-6-4-3-5-10(11)13(17)16-12/h3-6,9,14H,7-8H2,1-2H3,(H,15,16,17)
InChIKeyAUBPXLVQCZPCHY-UHFFFAOYSA-N
MW279.36 g/mol
LogP0.78
Rot. Bonds5

About 2-[(1-methylsulfinylpropan-2-ylamino)methyl]-3H-quinazolin-4-one

2-[(1-methylsulfinylpropan-2-ylamino)methyl]-3H-quinazolin-4-one (PubChem CID 136931896) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-[(1-methylsulfinylpropan-2-ylamino)methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1-methylsulfinylpropan-2-ylamino)methyl]-3H-quinazolin-4-one
PubChem CID136931896
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name2-[(1-methylsulfinylpropan-2-ylamino)methyl]-3H-quinazolin-4-one
SMILESCC(CS(C)=O)NCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C13H17N3O2S/c1-9(8-19(2)18)14-7-12-15-11-6-4-3-5-10(11)13(17)16-12/h3-6,9,14H,7-8H2,1-2H3,(H,15,16,17)
InChIKeyAUBPXLVQCZPCHY-UHFFFAOYSA-N
XLogP0.78
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-3H-quinazolin-4-one
CID 135809077
2-[[[(1R)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]amino]methyl]-3H-quinazolin-4-one
CID 135751472
(4-oxo-3H-quinazolin-2-yl)methyl-[(1S)-1-phenylethyl]azanium
CID 135612861
2-[[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]-3H-quinazolin-4-one
CID 135600134
2-[[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]methyl]-3H-quinazolin-4-one
CID 135729616
2-[[(4-methyloxan-4-yl)amino]methyl]-3H-quinazolin-4-one
CID 136984258
2-(2-methylpentyl)-3H-quinazolin-4-one
CID 136798516
6,7-dimethoxy-2-[[[(1R)-1-phenylethyl]amino]methyl]-3H-quinazolin-4-one
CID 135767367
2-[[3-(2-methylpropoxy)propylamino]methyl]-3H-quinazolin-4-one
CID 136818965
2-(aminomethyl)-3H-quinazolin-4-one;dihydrochloride
CID 137032189
7-chloro-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3H-quinazolin-4-one
CID 135809554
2-[[methyl(3-methylbutyl)amino]methyl]-3H-quinazolin-4-one
CID 162424449

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylsulfinylpropan-2-ylamino)methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1-methylsulfinylpropan-2-ylamino)methyl]-3H-quinazolin-4-one (CID 136931896) is 2-[(1-methylsulfinylpropan-2-ylamino)methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1-methylsulfinylpropan-2-ylamino)methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1-methylsulfinylpropan-2-ylamino)methyl]-3H-quinazolin-4-one is CC(CS(C)=O)NCc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[(1-methylsulfinylpropan-2-ylamino)methyl]-3H-quinazolin-4-one?
The InChIKey is AUBPXLVQCZPCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-9(8-19(2)18)14-7-12-15-11-6-4-3-5-10(11)13(17)16-12/h3-6,9,14H,7-8H2,1-2H3,(H,15,16,17).
What are the key properties of 2-[(1-methylsulfinylpropan-2-ylamino)methyl]-3H-quinazolin-4-one?
2-[(1-methylsulfinylpropan-2-ylamino)methyl]-3H-quinazolin-4-one has a molecular weight of 279.36 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylsulfinylpropan-2-ylamino)methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136931896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).