6-[(dimethylamino)methyl]-2-[(3S)-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-N,N-dimethylpyrimidin-4-amine

C21H31N5O3S — CID 95830239

IUPAC6-[(dimethylamino)methyl]-2-[(3S)-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-N,N-dimethylpyrimidin-4-amine
SMILESCOc1cccc(S(=O)(=O)N2CCC[C@H](c3nc(CN(C)C)cc(N(C)C)n3)C2)c1
InChIInChI=1S/C21H31N5O3S/c1-24(2)15-17-12-20(25(3)4)23-21(22-17)16-8-7-11-26(14-16)30(27,28)19-10-6-9-18(13-19)29-5/h6,9-10,12-13,16H,7-8,11,14-15H2,1-5H3/t16-/m0/s1
InChIKeyDZVKAYDAGVWCSY-INIZCTEOSA-N
MW433.58 g/mol
LogP2.18
Rot. Bonds7

About 6-[(dimethylamino)methyl]-2-[(3S)-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-N,N-dimethylpyrimidin-4-amine

6-[(dimethylamino)methyl]-2-[(3S)-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-N,N-dimethylpyrimidin-4-amine (PubChem CID 95830239) has the molecular formula C21H31N5O3S and a molecular weight of 433.58 g/mol. Its IUPAC name is 6-[(dimethylamino)methyl]-2-[(3S)-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-N,N-dimethylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[(dimethylamino)methyl]-2-[(3S)-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-N,N-dimethylpyrimidin-4-amine
PubChem CID95830239
Molecular FormulaC21H31N5O3S
Molecular Weight433.58 g/mol
Exact Mass433.21
IUPAC Name6-[(dimethylamino)methyl]-2-[(3S)-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-N,N-dimethylpyrimidin-4-amine
SMILESCOc1cccc(S(=O)(=O)N2CCC[C@H](c3nc(CN(C)C)cc(N(C)C)n3)C2)c1
InChIInChI=1S/C21H31N5O3S/c1-24(2)15-17-12-20(25(3)4)23-21(22-17)16-8-7-11-26(14-16)30(27,28)19-10-6-9-18(13-19)29-5/h6,9-10,12-13,16H,7-8,11,14-15H2,1-5H3/t16-/m0/s1
InChIKeyDZVKAYDAGVWCSY-INIZCTEOSA-N
XLogP2.18
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 91909491
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3-(methoxymethyl)-1-(3-methoxyphenyl)sulfonylpiperidine
CID 121092334
4-[(3S)-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]pyrimidine
CID 124956425
3-[1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-5-phenyl-1,2,4-oxadiazole
CID 119102477
3-[(3S)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-5-phenyl-1,2,4-oxadiazole
CID 129417378
1-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane
CID 121147259
(3R)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-ol
CID 81258608
1-(3-methoxyphenyl)sulfonyl-3-thiophen-2-ylpyrrolidine
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1-[(6S)-4-(3-methoxyphenyl)sulfonyl-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine
CID 95730032
3-(3-methoxyphenyl)-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 3225979
(3S)-3-[6-[(3-methoxyphenyl)methyl]-2-pyridinyl]-N,N-dimethylpiperidine-1-sulfonamide
CID 95809658

Frequently Asked Questions

What is the IUPAC name of 6-[(dimethylamino)methyl]-2-[(3S)-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-N,N-dimethylpyrimidin-4-amine?
The IUPAC name of 6-[(dimethylamino)methyl]-2-[(3S)-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-N,N-dimethylpyrimidin-4-amine (CID 95830239) is 6-[(dimethylamino)methyl]-2-[(3S)-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-N,N-dimethylpyrimidin-4-amine.
What is the SMILES notation for 6-[(dimethylamino)methyl]-2-[(3S)-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-N,N-dimethylpyrimidin-4-amine?
The canonical SMILES for 6-[(dimethylamino)methyl]-2-[(3S)-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-N,N-dimethylpyrimidin-4-amine is COc1cccc(S(=O)(=O)N2CCC[C@H](c3nc(CN(C)C)cc(N(C)C)n3)C2)c1.
What is the InChIKey of 6-[(dimethylamino)methyl]-2-[(3S)-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-N,N-dimethylpyrimidin-4-amine?
The InChIKey is DZVKAYDAGVWCSY-INIZCTEOSA-N. The full InChI is InChI=1S/C21H31N5O3S/c1-24(2)15-17-12-20(25(3)4)23-21(22-17)16-8-7-11-26(14-16)30(27,28)19-10-6-9-18(13-19)29-5/h6,9-10,12-13,16H,7-8,11,14-15H2,1-5H3/t16-/m0/s1.
What are the key properties of 6-[(dimethylamino)methyl]-2-[(3S)-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-N,N-dimethylpyrimidin-4-amine?
6-[(dimethylamino)methyl]-2-[(3S)-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-N,N-dimethylpyrimidin-4-amine has a molecular weight of 433.58 g/mol, XLogP of 2.18, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(dimethylamino)methyl]-2-[(3S)-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-N,N-dimethylpyrimidin-4-amine is sourced from PubChem (CID 95830239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).