4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine

C24H32N4O3S — CID 45171577

IUPAC4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine
SMILESCOc1cc(CN2CCCC(c3ccnc(SCCN4CCCC4)n3)C2)cc2c1OCO2
InChIInChI=1S/C24H32N4O3S/c1-29-21-13-18(14-22-23(21)31-17-30-22)15-28-10-4-5-19(16-28)20-6-7-25-24(26-20)32-12-11-27-8-2-3-9-27/h6-7,13-14,19H,2-5,8-12,15-17H2,1H3
InChIKeyTZKKXLDIVMINQY-UHFFFAOYSA-N
MW456.61 g/mol
LogP3.78
Rot. Bonds8

About 4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine

4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine (PubChem CID 45171577) has the molecular formula C24H32N4O3S and a molecular weight of 456.61 g/mol. Its IUPAC name is 4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine.

Molecular Properties

Compound Name4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine
PubChem CID45171577
Molecular FormulaC24H32N4O3S
Molecular Weight456.61 g/mol
Exact Mass456.22
IUPAC Name4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine
SMILESCOc1cc(CN2CCCC(c3ccnc(SCCN4CCCC4)n3)C2)cc2c1OCO2
InChIInChI=1S/C24H32N4O3S/c1-29-21-13-18(14-22-23(21)31-17-30-22)15-28-10-4-5-19(16-28)20-6-7-25-24(26-20)32-12-11-27-8-2-3-9-27/h6-7,13-14,19H,2-5,8-12,15-17H2,1H3
InChIKeyTZKKXLDIVMINQY-UHFFFAOYSA-N
XLogP3.78
TPSA59.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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]pyrimidine
CID 74246946
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-[(2-chlorophenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine
CID 45221993
(3S)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidine
CID 26347361
2-[[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]oxymethyl]pyridine
CID 56904179
(2S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methyl-1,4-oxazepane
CID 99930964
4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-1H-pyrimidin-6-one
CID 136766161
1-[(4-chlorophenyl)methyl]-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazine
CID 1352847
4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-2-methylpyrimidine
CID 110114973
[1-[[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone
CID 45167543

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine?
The IUPAC name of 4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine (CID 45171577) is 4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine.
What is the SMILES notation for 4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine?
The canonical SMILES for 4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine is COc1cc(CN2CCCC(c3ccnc(SCCN4CCCC4)n3)C2)cc2c1OCO2.
What is the InChIKey of 4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine?
The InChIKey is TZKKXLDIVMINQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3S/c1-29-21-13-18(14-22-23(21)31-17-30-22)15-28-10-4-5-19(16-28)20-6-7-25-24(26-20)32-12-11-27-8-2-3-9-27/h6-7,13-14,19H,2-5,8-12,15-17H2,1H3.
What are the key properties of 4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine?
4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine has a molecular weight of 456.61 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine is sourced from PubChem (CID 45171577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).