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

C22H29ClN4S — CID 45221993

IUPAC4-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine
SMILESClc1ccccc1CN1CCCC(c2ccnc(SCCN3CCCC3)n2)C1
InChIInChI=1S/C22H29ClN4S/c23-20-8-2-1-6-18(20)16-27-13-5-7-19(17-27)21-9-10-24-22(25-21)28-15-14-26-11-3-4-12-26/h1-2,6,8-10,19H,3-5,7,11-17H2
InChIKeyIGSGFEBYWLCMSD-UHFFFAOYSA-N
MW417.02 g/mol
LogP4.70
Rot. Bonds7

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

4-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine (PubChem CID 45221993) has the molecular formula C22H29ClN4S and a molecular weight of 417.02 g/mol. Its IUPAC name is 4-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine.

Molecular Properties

Compound Name4-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine
PubChem CID45221993
Molecular FormulaC22H29ClN4S
Molecular Weight417.02 g/mol
Exact Mass416.18
IUPAC Name4-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine
SMILESClc1ccccc1CN1CCCC(c2ccnc(SCCN3CCCC3)n2)C1
InChIInChI=1S/C22H29ClN4S/c23-20-8-2-1-6-18(20)16-27-13-5-7-19(17-27)21-9-10-24-22(25-21)28-15-14-26-11-3-4-12-26/h1-2,6,8-10,19H,3-5,7,11-17H2
InChIKeyIGSGFEBYWLCMSD-UHFFFAOYSA-N
XLogP4.70
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.02
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[1-[(2-chlorophenyl)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-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine
CID 45227427
4-[(3S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine
CID 26332588
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-chlorophenyl)methyl]piperidin-3-yl]-1-methylpyrazolo[3,4-b]pyridine
CID 92566401
2-[(2-chlorophenyl)methyl]-6-[1-(pyridin-4-ylmethyl)piperidin-3-yl]pyridine
CID 110249365
(3R)-1-[(2-chlorophenyl)methyl]-3-methylpiperidine
CID 42550070
(3S)-1-[(2-chlorophenyl)methyl]piperidin-3-ol
CID 24904413
5-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 60565067
7-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 118472513
4-(1-benzylpiperidin-3-yl)-2-(methoxymethyl)pyrimidine
CID 141454585
4-[1-[(2-ethoxyphenyl)methyl]piperidin-3-yl]-2-(methoxymethyl)pyrimidine
CID 71891342

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine?
The IUPAC name of 4-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine (CID 45221993) is 4-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine.
What is the SMILES notation for 4-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine?
The canonical SMILES for 4-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine is Clc1ccccc1CN1CCCC(c2ccnc(SCCN3CCCC3)n2)C1.
What is the InChIKey of 4-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine?
The InChIKey is IGSGFEBYWLCMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4S/c23-20-8-2-1-6-18(20)16-27-13-5-7-19(17-27)21-9-10-24-22(25-21)28-15-14-26-11-3-4-12-26/h1-2,6,8-10,19H,3-5,7,11-17H2.
What are the key properties of 4-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine?
4-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine has a molecular weight of 417.02 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine is sourced from PubChem (CID 45221993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).