4-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine

C24H34N4O2S — CID 45227427

IUPAC4-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine
SMILESCOc1cccc(CN2CCCC(c3ccnc(SCCN4CCCC4)n3)C2)c1OC
InChIInChI=1S/C24H34N4O2S/c1-29-22-9-5-7-20(23(22)30-2)18-28-14-6-8-19(17-28)21-10-11-25-24(26-21)31-16-15-27-12-3-4-13-27/h5,7,9-11,19H,3-4,6,8,12-18H2,1-2H3
InChIKeyOYZIODDAVVDYRU-UHFFFAOYSA-N
MW442.63 g/mol
LogP4.06
Rot. Bonds9

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

4-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine (PubChem CID 45227427) has the molecular formula C24H34N4O2S and a molecular weight of 442.63 g/mol. Its IUPAC name is 4-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine.

Molecular Properties

Compound Name4-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine
PubChem CID45227427
Molecular FormulaC24H34N4O2S
Molecular Weight442.63 g/mol
Exact Mass442.24
IUPAC Name4-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine
SMILESCOc1cccc(CN2CCCC(c3ccnc(SCCN4CCCC4)n3)C2)c1OC
InChIInChI=1S/C24H34N4O2S/c1-29-22-9-5-7-20(23(22)30-2)18-28-14-6-8-19(17-28)21-10-11-25-24(26-21)31-16-15-27-12-3-4-13-27/h5,7,9-11,19H,3-4,6,8,12-18H2,1-2H3
InChIKeyOYZIODDAVVDYRU-UHFFFAOYSA-N
XLogP4.06
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-chlorophenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine
CID 45221993
4-[1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine
CID 45183047
4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine
CID 45171577
3-[(3R)-1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl]-1-methylpyrazolo[3,4-b]pyrazine
CID 95855386
4-[1-[(2-ethoxyphenyl)methyl]piperidin-3-yl]-2-(methoxymethyl)pyrimidine
CID 71891342
1-[(2,3-dimethoxyphenyl)methyl]-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine
CID 45218868
1-[(2,3-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 23884997
2-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl]-4-methyl-1H-pyrimidin-6-one
CID 136707369
(3S)-1-[(2-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)piperidine
CID 96573404
4-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine
CID 45210901
2-(2-methoxyphenyl)-6-[1-(pyridin-4-ylmethyl)piperidin-3-yl]pyridine
CID 110249357

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine?
The IUPAC name of 4-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine (CID 45227427) is 4-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine.
What is the SMILES notation for 4-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine?
The canonical SMILES for 4-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine is COc1cccc(CN2CCCC(c3ccnc(SCCN4CCCC4)n3)C2)c1OC.
What is the InChIKey of 4-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine?
The InChIKey is OYZIODDAVVDYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2S/c1-29-22-9-5-7-20(23(22)30-2)18-28-14-6-8-19(17-28)21-10-11-25-24(26-21)31-16-15-27-12-3-4-13-27/h5,7,9-11,19H,3-4,6,8,12-18H2,1-2H3.
What are the key properties of 4-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine?
4-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine has a molecular weight of 442.63 g/mol, XLogP of 4.06, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine is sourced from PubChem (CID 45227427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).