N-methyl-N-[[4-(methylamino)-6-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]pyrimidin-2-yl]methyl]acetamide

C21H29N5O3S — CID 110092587

IUPACN-methyl-N-[[4-(methylamino)-6-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]pyrimidin-2-yl]methyl]acetamide
SMILESCNc1cc(C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)nc(CN(C)C(C)=O)n1
InChIInChI=1S/C21H29N5O3S/c1-15-5-7-18(8-6-15)30(28,29)26-11-9-17(10-12-26)19-13-20(22-3)24-21(23-19)14-25(4)16(2)27/h5-8,13,17H,9-12,14H2,1-4H3,(H,22,23,24)
InChIKeyBEDXTLQOHLLMFG-UHFFFAOYSA-N
MW431.56 g/mol
LogP2.37
Rot. Bonds6

About N-methyl-N-[[4-(methylamino)-6-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]pyrimidin-2-yl]methyl]acetamide

N-methyl-N-[[4-(methylamino)-6-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]pyrimidin-2-yl]methyl]acetamide (PubChem CID 110092587) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-methyl-N-[[4-(methylamino)-6-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]pyrimidin-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-methyl-N-[[4-(methylamino)-6-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]pyrimidin-2-yl]methyl]acetamide
PubChem CID110092587
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC NameN-methyl-N-[[4-(methylamino)-6-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]pyrimidin-2-yl]methyl]acetamide
SMILESCNc1cc(C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)nc(CN(C)C(C)=O)n1
InChIInChI=1S/C21H29N5O3S/c1-15-5-7-18(8-6-15)30(28,29)26-11-9-17(10-12-26)19-13-20(22-3)24-21(23-19)14-25(4)16(2)27/h5-8,13,17H,9-12,14H2,1-4H3,(H,22,23,24)
InChIKeyBEDXTLQOHLLMFG-UHFFFAOYSA-N
XLogP2.37
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-[(3S)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylacetamide
CID 95830255
N-[4-[4-[4-[(dimethylamino)methyl]-6-(methylamino)pyrimidin-2-yl]piperidin-1-yl]sulfonylphenyl]acetamide
CID 92624164
N-[[4-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylacetamide
CID 95851533
N-[[2-[(2S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-N-methylacetamide
CID 92624187
[3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1,2-oxazol-5-yl]-morpholin-4-ylmethanone
CID 92557995
N-[(2S)-butan-2-yl]-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetamide
CID 92866818
N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 754867
(3R)-N-methyl-N-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 100665394
1-(3,4-dimethoxyphenyl)sulfonyl-N-methyl-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 30856966
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 11609299
1-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]urea
CID 53497979
1-[4-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]ethanone
CID 11417406

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[4-(methylamino)-6-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]pyrimidin-2-yl]methyl]acetamide?
The IUPAC name of N-methyl-N-[[4-(methylamino)-6-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]pyrimidin-2-yl]methyl]acetamide (CID 110092587) is N-methyl-N-[[4-(methylamino)-6-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]pyrimidin-2-yl]methyl]acetamide.
What is the SMILES notation for N-methyl-N-[[4-(methylamino)-6-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]pyrimidin-2-yl]methyl]acetamide?
The canonical SMILES for N-methyl-N-[[4-(methylamino)-6-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]pyrimidin-2-yl]methyl]acetamide is CNc1cc(C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)nc(CN(C)C(C)=O)n1.
What is the InChIKey of N-methyl-N-[[4-(methylamino)-6-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]pyrimidin-2-yl]methyl]acetamide?
The InChIKey is BEDXTLQOHLLMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S/c1-15-5-7-18(8-6-15)30(28,29)26-11-9-17(10-12-26)19-13-20(22-3)24-21(23-19)14-25(4)16(2)27/h5-8,13,17H,9-12,14H2,1-4H3,(H,22,23,24).
What are the key properties of N-methyl-N-[[4-(methylamino)-6-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]pyrimidin-2-yl]methyl]acetamide?
N-methyl-N-[[4-(methylamino)-6-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]pyrimidin-2-yl]methyl]acetamide has a molecular weight of 431.56 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[4-(methylamino)-6-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]pyrimidin-2-yl]methyl]acetamide is sourced from PubChem (CID 110092587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).