5-benzyl-4-chloro-2-prop-2-enylsulfanyl-6-pyrrolidin-1-ylpyrimidine

C18H20ClN3S — CID 57454234

IUPAC5-benzyl-4-chloro-2-prop-2-enylsulfanyl-6-pyrrolidin-1-ylpyrimidine
SMILESC=CCSc1nc(Cl)c(Cc2ccccc2)c(N2CCCC2)n1
InChIInChI=1S/C18H20ClN3S/c1-2-12-23-18-20-16(19)15(13-14-8-4-3-5-9-14)17(21-18)22-10-6-7-11-22/h2-5,8-9H,1,6-7,10-13H2
InChIKeyHAXAKKVNVFHCNB-UHFFFAOYSA-N
MW345.90 g/mol
LogP4.60
Rot. Bonds6

About 5-benzyl-4-chloro-2-prop-2-enylsulfanyl-6-pyrrolidin-1-ylpyrimidine

5-benzyl-4-chloro-2-prop-2-enylsulfanyl-6-pyrrolidin-1-ylpyrimidine (PubChem CID 57454234) has the molecular formula C18H20ClN3S and a molecular weight of 345.90 g/mol. Its IUPAC name is 5-benzyl-4-chloro-2-prop-2-enylsulfanyl-6-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name5-benzyl-4-chloro-2-prop-2-enylsulfanyl-6-pyrrolidin-1-ylpyrimidine
PubChem CID57454234
Molecular FormulaC18H20ClN3S
Molecular Weight345.90 g/mol
Exact Mass345.11
IUPAC Name5-benzyl-4-chloro-2-prop-2-enylsulfanyl-6-pyrrolidin-1-ylpyrimidine
SMILESC=CCSc1nc(Cl)c(Cc2ccccc2)c(N2CCCC2)n1
InChIInChI=1S/C18H20ClN3S/c1-2-12-23-18-20-16(19)15(13-14-8-4-3-5-9-14)17(21-18)22-10-6-7-11-22/h2-5,8-9H,1,6-7,10-13H2
InChIKeyHAXAKKVNVFHCNB-UHFFFAOYSA-N
XLogP4.60
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.90
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-benzyl-4-chloro-2-prop-2-enylsulfanyl-6-pyrrolidin-1-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 5-benzyl-4-chloro-2-prop-2-enylsulfanyl-6-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 5-benzyl-4-chloro-2-prop-2-enylsulfanyl-6-pyrrolidin-1-ylpyrimidine (CID 57454234) is 5-benzyl-4-chloro-2-prop-2-enylsulfanyl-6-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 5-benzyl-4-chloro-2-prop-2-enylsulfanyl-6-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 5-benzyl-4-chloro-2-prop-2-enylsulfanyl-6-pyrrolidin-1-ylpyrimidine is C=CCSc1nc(Cl)c(Cc2ccccc2)c(N2CCCC2)n1.
What is the InChIKey of 5-benzyl-4-chloro-2-prop-2-enylsulfanyl-6-pyrrolidin-1-ylpyrimidine?
The InChIKey is HAXAKKVNVFHCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3S/c1-2-12-23-18-20-16(19)15(13-14-8-4-3-5-9-14)17(21-18)22-10-6-7-11-22/h2-5,8-9H,1,6-7,10-13H2.
What are the key properties of 5-benzyl-4-chloro-2-prop-2-enylsulfanyl-6-pyrrolidin-1-ylpyrimidine?
5-benzyl-4-chloro-2-prop-2-enylsulfanyl-6-pyrrolidin-1-ylpyrimidine has a molecular weight of 345.90 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-chloro-2-prop-2-enylsulfanyl-6-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 57454234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).