5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione

C17H22N4O4S — CID 120765702

IUPAC5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1cc(S(=O)(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)c(=O)n(C)c1=O
InChIInChI=1S/C17H22N4O4S/c1-19-11-15(16(22)20(2)17(19)23)26(24,25)21-9-13(8-18)14(10-21)12-6-4-3-5-7-12/h3-7,11,13-14H,8-10,18H2,1-2H3/t13-,14+/m1/s1
InChIKeyNXVTUQIZAXZZGT-KGLIPLIRSA-N
MW378.45 g/mol
LogP-0.55
Rot. Bonds4

About 5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione

5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 120765702) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is 5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione
PubChem CID120765702
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Name5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1cc(S(=O)(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)c(=O)n(C)c1=O
InChIInChI=1S/C17H22N4O4S/c1-19-11-15(16(22)20(2)17(19)23)26(24,25)21-9-13(8-18)14(10-21)12-6-4-3-5-7-12/h3-7,11,13-14H,8-10,18H2,1-2H3/t13-,14+/m1/s1
InChIKeyNXVTUQIZAXZZGT-KGLIPLIRSA-N
XLogP-0.55
TPSA107.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione with MolForge

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Related Compounds

[(3R,4R)-1-(1-methylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765647
[(3R,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765992
5-(3-aminoazetidin-1-yl)sulfonyl-1,3-dimethylpyrimidine-2,4-dione
CID 63765075
4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide
CID 120766300
[(3R,4R)-1-(2-fluoro-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765783
[(3R,4R)-1-(2,3-difluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120766238
[(3R,4R)-1-(5-fluoro-2-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120766020
[(3R,4R)-1-(4-ethylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765835
[(3R,4R)-1-(5-chloro-2-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120894326
[(3R,4R)-1-(2,4-dichlorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765982
[(3R,4R)-1-(5-ethylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766027
[(3R,4R)-1-(3-methyltriazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120876823

Frequently Asked Questions

What is the IUPAC name of 5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione (CID 120765702) is 5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione is Cn1cc(S(=O)(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)c(=O)n(C)c1=O.
What is the InChIKey of 5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is NXVTUQIZAXZZGT-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-19-11-15(16(22)20(2)17(19)23)26(24,25)21-9-13(8-18)14(10-21)12-6-4-3-5-7-12/h3-7,11,13-14H,8-10,18H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of 5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione?
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 378.45 g/mol, XLogP of -0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 120765702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).