3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]propanamide

C23H32N4O2S — CID 56551886

IUPAC3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]propanamide
SMILESCSc1nc(C)c(CCC(=O)NCc2ccc(CN3CCC(O)CC3)cc2)c(C)n1
InChIInChI=1S/C23H32N4O2S/c1-16-21(17(2)26-23(25-16)30-3)8-9-22(29)24-14-18-4-6-19(7-5-18)15-27-12-10-20(28)11-13-27/h4-7,20,28H,8-15H2,1-3H3,(H,24,29)
InChIKeyCZNLMUWZWAUEEQ-UHFFFAOYSA-N
MW428.60 g/mol
LogP3.02
Rot. Bonds8

About 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]propanamide

3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]propanamide (PubChem CID 56551886) has the molecular formula C23H32N4O2S and a molecular weight of 428.60 g/mol. Its IUPAC name is 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]propanamide
PubChem CID56551886
Molecular FormulaC23H32N4O2S
Molecular Weight428.60 g/mol
Exact Mass428.22
IUPAC Name3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]propanamide
SMILESCSc1nc(C)c(CCC(=O)NCc2ccc(CN3CCC(O)CC3)cc2)c(C)n1
InChIInChI=1S/C23H32N4O2S/c1-16-21(17(2)26-23(25-16)30-3)8-9-22(29)24-14-18-4-6-19(7-5-18)15-27-12-10-20(28)11-13-27/h4-7,20,28H,8-15H2,1-3H3,(H,24,29)
InChIKeyCZNLMUWZWAUEEQ-UHFFFAOYSA-N
XLogP3.02
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]propanamide
CID 60515902
N-[[4-(dimethylamino)phenyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
CID 9305602
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[4-(4-fluorophenoxy)phenyl]methyl]propanamide
CID 18281225
4-amino-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]pentanamide
CID 120565344
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide
CID 55820094
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-ethylpropanamide
CID 51204837
N-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
CID 55637121
4-(1,3-benzothiazol-2-yl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]butanamide
CID 56551795
3-(5,7-dimethyl-2-sulfanylidene-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 8895330
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]propanamide
CID 47035523
3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 8927521
N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 56552120

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]propanamide?
The IUPAC name of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]propanamide (CID 56551886) is 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]propanamide.
What is the SMILES notation for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]propanamide?
The canonical SMILES for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]propanamide is CSc1nc(C)c(CCC(=O)NCc2ccc(CN3CCC(O)CC3)cc2)c(C)n1.
What is the InChIKey of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]propanamide?
The InChIKey is CZNLMUWZWAUEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2S/c1-16-21(17(2)26-23(25-16)30-3)8-9-22(29)24-14-18-4-6-19(7-5-18)15-27-12-10-20(28)11-13-27/h4-7,20,28H,8-15H2,1-3H3,(H,24,29).
What are the key properties of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]propanamide?
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]propanamide has a molecular weight of 428.60 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]propanamide is sourced from PubChem (CID 56551886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).