4-[(4-chlorophenyl)sulfanylmethyl]-6-piperidin-1-yl-2-pyridin-2-ylpyrimidine

C21H21ClN4S — CID 3745211

IUPAC4-[(4-chlorophenyl)sulfanylmethyl]-6-piperidin-1-yl-2-pyridin-2-ylpyrimidine
SMILESClc1ccc(SCc2cc(N3CCCCC3)nc(-c3ccccn3)n2)cc1
InChIInChI=1S/C21H21ClN4S/c22-16-7-9-18(10-8-16)27-15-17-14-20(26-12-4-1-5-13-26)25-21(24-17)19-6-2-3-11-23-19/h2-3,6-11,14H,1,4-5,12-13,15H2
InChIKeyKPXBIBLODBKPMZ-UHFFFAOYSA-N
MW396.95 g/mol
LogP5.47
Rot. Bonds5

About 4-[(4-chlorophenyl)sulfanylmethyl]-6-piperidin-1-yl-2-pyridin-2-ylpyrimidine

4-[(4-chlorophenyl)sulfanylmethyl]-6-piperidin-1-yl-2-pyridin-2-ylpyrimidine (PubChem CID 3745211) has the molecular formula C21H21ClN4S and a molecular weight of 396.95 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)sulfanylmethyl]-6-piperidin-1-yl-2-pyridin-2-ylpyrimidine.

Molecular Properties

Compound Name4-[(4-chlorophenyl)sulfanylmethyl]-6-piperidin-1-yl-2-pyridin-2-ylpyrimidine
PubChem CID3745211
Molecular FormulaC21H21ClN4S
Molecular Weight396.95 g/mol
Exact Mass396.12
IUPAC Name4-[(4-chlorophenyl)sulfanylmethyl]-6-piperidin-1-yl-2-pyridin-2-ylpyrimidine
SMILESClc1ccc(SCc2cc(N3CCCCC3)nc(-c3ccccn3)n2)cc1
InChIInChI=1S/C21H21ClN4S/c22-16-7-9-18(10-8-16)27-15-17-14-20(26-12-4-1-5-13-26)25-21(24-17)19-6-2-3-11-23-19/h2-3,6-11,14H,1,4-5,12-13,15H2
InChIKeyKPXBIBLODBKPMZ-UHFFFAOYSA-N
XLogP5.47
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.95
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[(4-chlorophenyl)sulfanylmethyl]-6-piperidin-1-yl-2-pyridin-2-ylpyrimidine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)sulfanylmethyl]-6-piperidin-1-yl-2-pyridin-2-ylpyrimidine?
The IUPAC name of 4-[(4-chlorophenyl)sulfanylmethyl]-6-piperidin-1-yl-2-pyridin-2-ylpyrimidine (CID 3745211) is 4-[(4-chlorophenyl)sulfanylmethyl]-6-piperidin-1-yl-2-pyridin-2-ylpyrimidine.
What is the SMILES notation for 4-[(4-chlorophenyl)sulfanylmethyl]-6-piperidin-1-yl-2-pyridin-2-ylpyrimidine?
The canonical SMILES for 4-[(4-chlorophenyl)sulfanylmethyl]-6-piperidin-1-yl-2-pyridin-2-ylpyrimidine is Clc1ccc(SCc2cc(N3CCCCC3)nc(-c3ccccn3)n2)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)sulfanylmethyl]-6-piperidin-1-yl-2-pyridin-2-ylpyrimidine?
The InChIKey is KPXBIBLODBKPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4S/c22-16-7-9-18(10-8-16)27-15-17-14-20(26-12-4-1-5-13-26)25-21(24-17)19-6-2-3-11-23-19/h2-3,6-11,14H,1,4-5,12-13,15H2.
What are the key properties of 4-[(4-chlorophenyl)sulfanylmethyl]-6-piperidin-1-yl-2-pyridin-2-ylpyrimidine?
4-[(4-chlorophenyl)sulfanylmethyl]-6-piperidin-1-yl-2-pyridin-2-ylpyrimidine has a molecular weight of 396.95 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)sulfanylmethyl]-6-piperidin-1-yl-2-pyridin-2-ylpyrimidine is sourced from PubChem (CID 3745211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).