4-amino-1-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]pyrimidin-2-one

C16H20N4O3S — CID 139749526

IUPAC4-amino-1-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]pyrimidin-2-one
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2Cn2ccc(N)nc2=O)cc1
InChIInChI=1S/C16H20N4O3S/c1-12-4-6-14(7-5-12)24(22,23)20-9-2-3-13(20)11-19-10-8-15(17)18-16(19)21/h4-8,10,13H,2-3,9,11H2,1H3,(H2,17,18,21)/t13-/m0/s1
InChIKeyDRGHYOJMXNXELM-ZDUSSCGKSA-N
MW348.43 g/mol
LogP0.99
Rot. Bonds4

About 4-amino-1-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]pyrimidin-2-one

4-amino-1-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]pyrimidin-2-one (PubChem CID 139749526) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 4-amino-1-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]pyrimidin-2-one
PubChem CID139749526
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name4-amino-1-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]pyrimidin-2-one
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2Cn2ccc(N)nc2=O)cc1
InChIInChI=1S/C16H20N4O3S/c1-12-4-6-14(7-5-12)24(22,23)20-9-2-3-13(20)11-19-10-8-15(17)18-16(19)21/h4-8,10,13H,2-3,9,11H2,1H3,(H2,17,18,21)/t13-/m0/s1
InChIKeyDRGHYOJMXNXELM-ZDUSSCGKSA-N
XLogP0.99
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-9-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-1H-purin-6-one
CID 139726526
6-chloro-9-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]purin-2-amine
CID 139726529
(2R)-2-butyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101030218
6-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]pyridin-2-amine
CID 102542824
2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethyl 4-methylbenzenesulfonate
CID 59042580
(2S)-1-(4-methylphenyl)sulfonyl-2-[2-[2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethoxymethoxy]ethyl]pyrrolidine
CID 171349964
(2R)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 15038479
(2S)-2-(azidomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 23986304
(2R)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-2-ol
CID 102214953
[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl propanoate
CID 140981307
2-butyl-1-(4-methylphenyl)sulfonylpiperidine
CID 177451088
[(2R)-1-[1-(4-methylphenyl)pyrazol-4-yl]sulfonylpyrrolidin-2-yl]methanesulfonamide
CID 97257956

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]pyrimidin-2-one (CID 139749526) is 4-amino-1-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]pyrimidin-2-one is Cc1ccc(S(=O)(=O)N2CCC[C@H]2Cn2ccc(N)nc2=O)cc1.
What is the InChIKey of 4-amino-1-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]pyrimidin-2-one?
The InChIKey is DRGHYOJMXNXELM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-12-4-6-14(7-5-12)24(22,23)20-9-2-3-13(20)11-19-10-8-15(17)18-16(19)21/h4-8,10,13H,2-3,9,11H2,1H3,(H2,17,18,21)/t13-/m0/s1.
What are the key properties of 4-amino-1-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]pyrimidin-2-one?
4-amino-1-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]pyrimidin-2-one has a molecular weight of 348.43 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]pyrimidin-2-one is sourced from PubChem (CID 139749526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).