4-[1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine

C24H34N4OS — CID 45183047

IUPAC4-[1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine
SMILESCOc1ccc(CN2CCCC(c3ccnc(SCCN4CCCC4)n3)C2)cc1C
InChIInChI=1S/C24H34N4OS/c1-19-16-20(7-8-23(19)29-2)17-28-13-5-6-21(18-28)22-9-10-25-24(26-22)30-15-14-27-11-3-4-12-27/h7-10,16,21H,3-6,11-15,17-18H2,1-2H3
InChIKeyMSGJFIQAIKQTMO-UHFFFAOYSA-N
MW426.63 g/mol
LogP4.36
Rot. Bonds8

About 4-[1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine

4-[1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine (PubChem CID 45183047) has the molecular formula C24H34N4OS and a molecular weight of 426.63 g/mol. Its IUPAC name is 4-[1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine.

Molecular Properties

Compound Name4-[1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine
PubChem CID45183047
Molecular FormulaC24H34N4OS
Molecular Weight426.63 g/mol
Exact Mass426.25
IUPAC Name4-[1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine
SMILESCOc1ccc(CN2CCCC(c3ccnc(SCCN4CCCC4)n3)C2)cc1C
InChIInChI=1S/C24H34N4OS/c1-19-16-20(7-8-23(19)29-2)17-28-13-5-6-21(18-28)22-9-10-25-24(26-22)30-15-14-27-11-3-4-12-27/h7-10,16,21H,3-6,11-15,17-18H2,1-2H3
InChIKeyMSGJFIQAIKQTMO-UHFFFAOYSA-N
XLogP4.36
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.63
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine
CID 26332588
4-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine
CID 45227427
4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine
CID 45171577
4-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine
CID 45221993
1-[(4-methoxy-3-methylphenyl)methyl]piperidine-3-carboxamide
CID 6456310
4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-2-methylpyrimidine
CID 110114973
3-[1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]piperidin-3-yl]-1-methylpyrazolo[3,4-b]pyrazine
CID 110234058
2-methyl-4-[(3R)-1-[(6-methyl-3-pyridinyl)methyl]piperidin-3-yl]pyrimidine
CID 124949798
4-[2-[5-methyl-4-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylethyl]morpholine
CID 126465783
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine
CID 136519607
(3R)-3-(1,4-dimethylimidazol-2-yl)-1-[(4-fluoro-3-methoxyphenyl)methyl]piperidine
CID 125025540
4-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-N-pyrimidin-5-ylpyrimidin-2-amine
CID 110267149

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine?
The IUPAC name of 4-[1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine (CID 45183047) is 4-[1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine.
What is the SMILES notation for 4-[1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine?
The canonical SMILES for 4-[1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine is COc1ccc(CN2CCCC(c3ccnc(SCCN4CCCC4)n3)C2)cc1C.
What is the InChIKey of 4-[1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine?
The InChIKey is MSGJFIQAIKQTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4OS/c1-19-16-20(7-8-23(19)29-2)17-28-13-5-6-21(18-28)22-9-10-25-24(26-22)30-15-14-27-11-3-4-12-27/h7-10,16,21H,3-6,11-15,17-18H2,1-2H3.
What are the key properties of 4-[1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine?
4-[1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine has a molecular weight of 426.63 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine is sourced from PubChem (CID 45183047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).