N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-phenylmethanesulfonamide

C18H25N5O2S — CID 91923149

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-phenylmethanesulfonamide
SMILESCN(C)C[C@@H]1CN(c2ncccn2)C[C@H]1NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C18H25N5O2S/c1-22(2)11-16-12-23(18-19-9-6-10-20-18)13-17(16)21-26(24,25)14-15-7-4-3-5-8-15/h3-10,16-17,21H,11-14H2,1-2H3/t16-,17-/m1/s1
InChIKeyUVVVDSQKEYJKDB-IAGOWNOFSA-N
MW375.50 g/mol
LogP0.96
Rot. Bonds7

About N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-phenylmethanesulfonamide

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-phenylmethanesulfonamide (PubChem CID 91923149) has the molecular formula C18H25N5O2S and a molecular weight of 375.50 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-phenylmethanesulfonamide
PubChem CID91923149
Molecular FormulaC18H25N5O2S
Molecular Weight375.50 g/mol
Exact Mass375.17
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-phenylmethanesulfonamide
SMILESCN(C)C[C@@H]1CN(c2ncccn2)C[C@H]1NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C18H25N5O2S/c1-22(2)11-16-12-23(18-19-9-6-10-20-18)13-17(16)21-26(24,25)14-15-7-4-3-5-8-15/h3-10,16-17,21H,11-14H2,1-2H3/t16-,17-/m1/s1
InChIKeyUVVVDSQKEYJKDB-IAGOWNOFSA-N
XLogP0.96
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea
CID 91911073
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]quinoline-6-carboxamide
CID 91923141
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]propane-1-sulfonamide
CID 91922913
2-(benzylsulfonylamino)cyclohexane-1-carboxylic acid
CID 64816835
N-[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]-1-phenylmethanesulfonamide
CID 122299676
N-methyl-N-[1-(2-methylpyrimidin-4-yl)pyrrolidin-3-yl]-1-phenylmethanesulfonamide
CID 154582643
2-(3,4-dimethylpyrrolidin-1-yl)pyrimidine
CID 130659210
1-phenyl-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]methanesulfonamide
CID 91967200
N-[(3R,4S)-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyrimidin-2-ylpiperidin-4-yl]methanesulfonamide
CID 167125884
1-benzyl-3-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]urea
CID 91922986
1-(3-methylphenyl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]methanesulfonamide
CID 99819249
1-phenyl-N-(1-propanoylpiperidin-4-yl)methanesulfonamide
CID 110819188

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-phenylmethanesulfonamide (CID 91923149) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-phenylmethanesulfonamide is CN(C)C[C@@H]1CN(c2ncccn2)C[C@H]1NS(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-phenylmethanesulfonamide?
The InChIKey is UVVVDSQKEYJKDB-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H25N5O2S/c1-22(2)11-16-12-23(18-19-9-6-10-20-18)13-17(16)21-26(24,25)14-15-7-4-3-5-8-15/h3-10,16-17,21H,11-14H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-phenylmethanesulfonamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-phenylmethanesulfonamide has a molecular weight of 375.50 g/mol, XLogP of 0.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 91923149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).