(6S)-2-amino-3,6-dimethyl-6-[1-(4-phenylphenyl)sulfonylpiperidin-3-yl]-5H-pyrimidin-4-one

C23H28N4O3S — CID 59387925

IUPAC(6S)-2-amino-3,6-dimethyl-6-[1-(4-phenylphenyl)sulfonylpiperidin-3-yl]-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(C2CCCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)C2)N=C1N
InChIInChI=1S/C23H28N4O3S/c1-23(15-21(28)26(2)22(24)25-23)19-9-6-14-27(16-19)31(29,30)20-12-10-18(11-13-20)17-7-4-3-5-8-17/h3-5,7-8,10-13,19H,6,9,14-16H2,1-2H3,(H2,24,25)/t19?,23-/m0/s1
InChIKeyFYIJCEMFTBGTFO-BVHINDKJSA-N
MW440.57 g/mol
LogP2.69
Rot. Bonds4

About (6S)-2-amino-3,6-dimethyl-6-[1-(4-phenylphenyl)sulfonylpiperidin-3-yl]-5H-pyrimidin-4-one

(6S)-2-amino-3,6-dimethyl-6-[1-(4-phenylphenyl)sulfonylpiperidin-3-yl]-5H-pyrimidin-4-one (PubChem CID 59387925) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is (6S)-2-amino-3,6-dimethyl-6-[1-(4-phenylphenyl)sulfonylpiperidin-3-yl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-3,6-dimethyl-6-[1-(4-phenylphenyl)sulfonylpiperidin-3-yl]-5H-pyrimidin-4-one
PubChem CID59387925
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name(6S)-2-amino-3,6-dimethyl-6-[1-(4-phenylphenyl)sulfonylpiperidin-3-yl]-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(C2CCCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)C2)N=C1N
InChIInChI=1S/C23H28N4O3S/c1-23(15-21(28)26(2)22(24)25-23)19-9-6-14-27(16-19)31(29,30)20-12-10-18(11-13-20)17-7-4-3-5-8-17/h3-5,7-8,10-13,19H,6,9,14-16H2,1-2H3,(H2,24,25)/t19?,23-/m0/s1
InChIKeyFYIJCEMFTBGTFO-BVHINDKJSA-N
XLogP2.69
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6S)-2-amino-3,6-dimethyl-6-[1-(4-phenylphenyl)sulfonylpiperidin-3-yl]-5H-pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[4-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]piperidin-1-yl]sulfonylphenyl]propanoate
CID 59387349
(3S)-3-methyl-1-(4-phenylphenyl)sulfonylpiperidine
CID 40714493
1-(4-phenylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 69368579
1-(4-phenylphenyl)sulfonylpyrrolidine-3-thiol
CID 18440981
(4aR,8aS)-1-methyl-7-(4-phenylphenyl)sulfonyl-4,4a,5,6,8,8a-hexahydropyrido[3,4-d][1,3]oxazin-2-one
CID 155901554
(3R)-1-(4-methylphenyl)sulfonyl-3-phenylpiperidine
CID 134848114
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-methyl-5-(3-phenylphenyl)-4H-imidazol-2-amine
CID 141178382
2-[[1-(4-phenylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 120726975
(2S)-2-(methoxymethyl)-1-(4-phenylphenyl)sulfonylpyrrolidine
CID 74224270
(3R,5R)-3,5-dimethyl-1-(4-phenylphenyl)sulfonylpiperidine
CID 902590
(3S)-1-(benzenesulfonyl)-3-propan-2-ylpiperidine
CID 58394752
5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-phenyl-1,2,4-oxadiazole
CID 46350393

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[1-(4-phenylphenyl)sulfonylpiperidin-3-yl]-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[1-(4-phenylphenyl)sulfonylpiperidin-3-yl]-5H-pyrimidin-4-one (CID 59387925) is (6S)-2-amino-3,6-dimethyl-6-[1-(4-phenylphenyl)sulfonylpiperidin-3-yl]-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-3,6-dimethyl-6-[1-(4-phenylphenyl)sulfonylpiperidin-3-yl]-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-3,6-dimethyl-6-[1-(4-phenylphenyl)sulfonylpiperidin-3-yl]-5H-pyrimidin-4-one is CN1C(=O)C[C@@](C)(C2CCCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)C2)N=C1N.
What is the InChIKey of (6S)-2-amino-3,6-dimethyl-6-[1-(4-phenylphenyl)sulfonylpiperidin-3-yl]-5H-pyrimidin-4-one?
The InChIKey is FYIJCEMFTBGTFO-BVHINDKJSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-23(15-21(28)26(2)22(24)25-23)19-9-6-14-27(16-19)31(29,30)20-12-10-18(11-13-20)17-7-4-3-5-8-17/h3-5,7-8,10-13,19H,6,9,14-16H2,1-2H3,(H2,24,25)/t19?,23-/m0/s1.
What are the key properties of (6S)-2-amino-3,6-dimethyl-6-[1-(4-phenylphenyl)sulfonylpiperidin-3-yl]-5H-pyrimidin-4-one?
(6S)-2-amino-3,6-dimethyl-6-[1-(4-phenylphenyl)sulfonylpiperidin-3-yl]-5H-pyrimidin-4-one has a molecular weight of 440.57 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-3,6-dimethyl-6-[1-(4-phenylphenyl)sulfonylpiperidin-3-yl]-5H-pyrimidin-4-one is sourced from PubChem (CID 59387925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).