6-[(1-butan-2-ylsulfonylpiperidin-4-yl)methyl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine

C23H34N4O3S — CID 110250949

IUPAC6-[(1-butan-2-ylsulfonylpiperidin-4-yl)methyl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine
SMILESCCC(C)S(=O)(=O)N1CCC(Cc2cc(NCc3cccc(OC)c3)nc(C)n2)CC1
InChIInChI=1S/C23H34N4O3S/c1-5-17(2)31(28,29)27-11-9-19(10-12-27)13-21-15-23(26-18(3)25-21)24-16-20-7-6-8-22(14-20)30-4/h6-8,14-15,17,19H,5,9-13,16H2,1-4H3,(H,24,25,26)
InChIKeyARMOXQMOLWGNET-UHFFFAOYSA-N
MW446.62 g/mol
LogP3.79
Rot. Bonds9

About 6-[(1-butan-2-ylsulfonylpiperidin-4-yl)methyl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine

6-[(1-butan-2-ylsulfonylpiperidin-4-yl)methyl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine (PubChem CID 110250949) has the molecular formula C23H34N4O3S and a molecular weight of 446.62 g/mol. Its IUPAC name is 6-[(1-butan-2-ylsulfonylpiperidin-4-yl)methyl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[(1-butan-2-ylsulfonylpiperidin-4-yl)methyl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine
PubChem CID110250949
Molecular FormulaC23H34N4O3S
Molecular Weight446.62 g/mol
Exact Mass446.24
IUPAC Name6-[(1-butan-2-ylsulfonylpiperidin-4-yl)methyl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine
SMILESCCC(C)S(=O)(=O)N1CCC(Cc2cc(NCc3cccc(OC)c3)nc(C)n2)CC1
InChIInChI=1S/C23H34N4O3S/c1-5-17(2)31(28,29)27-11-9-19(10-12-27)13-21-15-23(26-18(3)25-21)24-16-20-7-6-8-22(14-20)30-4/h6-8,14-15,17,19H,5,9-13,16H2,1-4H3,(H,24,25,26)
InChIKeyARMOXQMOLWGNET-UHFFFAOYSA-N
XLogP3.79
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.62
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[(1-butan-2-ylsulfonylpiperidin-4-yl)methyl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine with MolForge

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Related Compounds

[4-[[6-[(3-methoxyphenyl)methylamino]-2-methylpyrimidin-4-yl]methyl]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 110250954
N-[(3-methoxyphenyl)methyl]-2-methyl-6-[[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-amine
CID 92638130
[6-[(3-methoxyphenyl)methylamino]-2-methylpyrimidin-4-yl]cyanamide
CID 115266696
2-N-[(3-methoxyphenyl)methyl]-6-methyl-1,3,5-triazine-2,4-diamine
CID 166178490
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111249066
6-N-ethyl-4-N-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrimidine-4,6-diamine
CID 80776127
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide
CID 55526128
1-[(2S)-butan-2-yl]sulfonyl-4-(4-methoxyphenyl)piperazine
CID 97263321
6-chloro-N-[(3-methoxyphenyl)methyl]pyridin-2-amine
CID 63587268
N-[(3-methoxyphenyl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 5123401
2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 53118704
6-N-ethyl-4-N-[(3-methoxyphenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine
CID 80773948

Frequently Asked Questions

What is the IUPAC name of 6-[(1-butan-2-ylsulfonylpiperidin-4-yl)methyl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 6-[(1-butan-2-ylsulfonylpiperidin-4-yl)methyl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine (CID 110250949) is 6-[(1-butan-2-ylsulfonylpiperidin-4-yl)methyl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 6-[(1-butan-2-ylsulfonylpiperidin-4-yl)methyl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 6-[(1-butan-2-ylsulfonylpiperidin-4-yl)methyl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine is CCC(C)S(=O)(=O)N1CCC(Cc2cc(NCc3cccc(OC)c3)nc(C)n2)CC1.
What is the InChIKey of 6-[(1-butan-2-ylsulfonylpiperidin-4-yl)methyl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine?
The InChIKey is ARMOXQMOLWGNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3S/c1-5-17(2)31(28,29)27-11-9-19(10-12-27)13-21-15-23(26-18(3)25-21)24-16-20-7-6-8-22(14-20)30-4/h6-8,14-15,17,19H,5,9-13,16H2,1-4H3,(H,24,25,26).
What are the key properties of 6-[(1-butan-2-ylsulfonylpiperidin-4-yl)methyl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine?
6-[(1-butan-2-ylsulfonylpiperidin-4-yl)methyl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine has a molecular weight of 446.62 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-butan-2-ylsulfonylpiperidin-4-yl)methyl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 110250949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).