5-fluoro-N-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]quinazolin-4-amine

C13H16FN3O2S — CID 95314615

IUPAC5-fluoro-N-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]quinazolin-4-amine
SMILESC[C@@H](CS(C)(=O)=O)N(C)c1ncnc2cccc(F)c12
InChIInChI=1S/C13H16FN3O2S/c1-9(7-20(3,18)19)17(2)13-12-10(14)5-4-6-11(12)15-8-16-13/h4-6,8-9H,7H2,1-3H3/t9-/m0/s1
InChIKeyDSSWDQLPRYOXOM-VIFPVBQESA-N
MW297.35 g/mol
LogP1.64
Rot. Bonds4

About 5-fluoro-N-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]quinazolin-4-amine

5-fluoro-N-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]quinazolin-4-amine (PubChem CID 95314615) has the molecular formula C13H16FN3O2S and a molecular weight of 297.35 g/mol. Its IUPAC name is 5-fluoro-N-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]quinazolin-4-amine.

Molecular Properties

Compound Name5-fluoro-N-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]quinazolin-4-amine
PubChem CID95314615
Molecular FormulaC13H16FN3O2S
Molecular Weight297.35 g/mol
Exact Mass297.09
IUPAC Name5-fluoro-N-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]quinazolin-4-amine
SMILESC[C@@H](CS(C)(=O)=O)N(C)c1ncnc2cccc(F)c12
InChIInChI=1S/C13H16FN3O2S/c1-9(7-20(3,18)19)17(2)13-12-10(14)5-4-6-11(12)15-8-16-13/h4-6,8-9H,7H2,1-3H3/t9-/m0/s1
InChIKeyDSSWDQLPRYOXOM-VIFPVBQESA-N
XLogP1.64
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(2,5-Difluorophenyl)sulfonylpiperazin-1-yl]quinazoline
CID 9207874
4-amino-6-[[(1S)-1-[6-fluoro-4-(2-methylsulfonylethylamino)-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 49872925
4-(Methanesulfonylmethyl)-2-phenyl-6-(pyrrolidin-1-yl)pyrimidine
CID 1476707
2-methyl-N-quinazolin-4-ylbenzenesulfonamide
CID 9267131
4-[4-(4-Methylphenyl)sulfonylpiperazin-1-yl]quinazoline
CID 9460093
Butane-1-sulfonic acid {4-[(4-dimethylamino-quinazolin-2-ylamino)-methyl]-cyclohexylmethyl}-amide
CID 44401508
5-Fluoroquinazolin-4-amine
CID 715331
4-(4-Methylpiperidin-1-yl)quinazoline
CID 9549097
N-[4-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylmethyl]phenyl]quinazolin-4-amine
CID 9909985
4-(2-Methylpiperidino)quinazoline hydrochloride
CID 11948888
N-propan-2-yl-3-[(quinazolin-4-ylamino)methyl]benzenesulfonamide
CID 39165458
N-methyl-N-(4-methylsulfanylphenyl)quinazolin-4-amine
CID 162655483

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]quinazolin-4-amine?
The IUPAC name of 5-fluoro-N-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]quinazolin-4-amine (CID 95314615) is 5-fluoro-N-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]quinazolin-4-amine.
What is the SMILES notation for 5-fluoro-N-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]quinazolin-4-amine?
The canonical SMILES for 5-fluoro-N-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]quinazolin-4-amine is C[C@@H](CS(C)(=O)=O)N(C)c1ncnc2cccc(F)c12.
What is the InChIKey of 5-fluoro-N-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]quinazolin-4-amine?
The InChIKey is DSSWDQLPRYOXOM-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16FN3O2S/c1-9(7-20(3,18)19)17(2)13-12-10(14)5-4-6-11(12)15-8-16-13/h4-6,8-9H,7H2,1-3H3/t9-/m0/s1.
What are the key properties of 5-fluoro-N-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]quinazolin-4-amine?
5-fluoro-N-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]quinazolin-4-amine has a molecular weight of 297.35 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]quinazolin-4-amine is sourced from PubChem (CID 95314615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).