7-methyl-3-(methylsulfonylmethyl)-6-pyridin-3-yl-1H-quinazoline-2,4-dione

C16H15N3O4S — CID 58532914

IUPAC7-methyl-3-(methylsulfonylmethyl)-6-pyridin-3-yl-1H-quinazoline-2,4-dione
SMILESCc1cc2[nH]c(=O)n(CS(C)(=O)=O)c(=O)c2cc1-c1cccnc1
InChIInChI=1S/C16H15N3O4S/c1-10-6-14-13(7-12(10)11-4-3-5-17-8-11)15(20)19(16(21)18-14)9-24(2,22)23/h3-8H,9H2,1-2H3,(H,18,21)
InChIKeyHHMUMBAAIFLSRL-UHFFFAOYSA-N
MW345.38 g/mol
LogP1.06
Rot. Bonds3

About 7-methyl-3-(methylsulfonylmethyl)-6-pyridin-3-yl-1H-quinazoline-2,4-dione

7-methyl-3-(methylsulfonylmethyl)-6-pyridin-3-yl-1H-quinazoline-2,4-dione (PubChem CID 58532914) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is 7-methyl-3-(methylsulfonylmethyl)-6-pyridin-3-yl-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-methyl-3-(methylsulfonylmethyl)-6-pyridin-3-yl-1H-quinazoline-2,4-dione
PubChem CID58532914
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Name7-methyl-3-(methylsulfonylmethyl)-6-pyridin-3-yl-1H-quinazoline-2,4-dione
SMILESCc1cc2[nH]c(=O)n(CS(C)(=O)=O)c(=O)c2cc1-c1cccnc1
InChIInChI=1S/C16H15N3O4S/c1-10-6-14-13(7-12(10)11-4-3-5-17-8-11)15(20)19(16(21)18-14)9-24(2,22)23/h3-8H,9H2,1-2H3,(H,18,21)
InChIKeyHHMUMBAAIFLSRL-UHFFFAOYSA-N
XLogP1.06
TPSA101.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-amino-4-methyl-5-pyrimidin-5-ylbenzoate;7-methyl-3-(methylsulfonylmethyl)-6-pyrimidin-5-yl-1H-quinazoline-2,4-dione
CID 159843694
6-(3-acetylphenyl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 58532871
7-(fluoromethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione
CID 58532911
7-(1,1-difluoroethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione
CID 58532934
3-(2,5-dimethyl-4-pyridin-3-ylphenyl)pyridine
CID 155748097
methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrrol-2-yl)benzoate;7-methyl-6-(1-methylpyrrol-2-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione
CID 157490708
7-(difluoromethyl)-6-(2-ethylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione
CID 158413626
3-(methylsulfonylmethyl)-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 58532854
3-(methylsulfonylmethyl)-6-(2-phenylmethoxypyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 58532909
6-butanoyl-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 58532926
6-(1-hydroxyethyl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 159005349
3-propyl-6-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-one
CID 20509433

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-(methylsulfonylmethyl)-6-pyridin-3-yl-1H-quinazoline-2,4-dione?
The IUPAC name of 7-methyl-3-(methylsulfonylmethyl)-6-pyridin-3-yl-1H-quinazoline-2,4-dione (CID 58532914) is 7-methyl-3-(methylsulfonylmethyl)-6-pyridin-3-yl-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-methyl-3-(methylsulfonylmethyl)-6-pyridin-3-yl-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-methyl-3-(methylsulfonylmethyl)-6-pyridin-3-yl-1H-quinazoline-2,4-dione is Cc1cc2[nH]c(=O)n(CS(C)(=O)=O)c(=O)c2cc1-c1cccnc1.
What is the InChIKey of 7-methyl-3-(methylsulfonylmethyl)-6-pyridin-3-yl-1H-quinazoline-2,4-dione?
The InChIKey is HHMUMBAAIFLSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-10-6-14-13(7-12(10)11-4-3-5-17-8-11)15(20)19(16(21)18-14)9-24(2,22)23/h3-8H,9H2,1-2H3,(H,18,21).
What are the key properties of 7-methyl-3-(methylsulfonylmethyl)-6-pyridin-3-yl-1H-quinazoline-2,4-dione?
7-methyl-3-(methylsulfonylmethyl)-6-pyridin-3-yl-1H-quinazoline-2,4-dione has a molecular weight of 345.38 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-(methylsulfonylmethyl)-6-pyridin-3-yl-1H-quinazoline-2,4-dione is sourced from PubChem (CID 58532914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).