N-[[4-[(3,4-dichlorophenyl)methyl]-1-methylpyrrolidin-2-yl]methyl]-2-(5-phenylpyrimidin-2-yl)sulfanylacetamide

C25H26Cl2N4OS — CID 18545560

IUPACN-[[4-[(3,4-dichlorophenyl)methyl]-1-methylpyrrolidin-2-yl]methyl]-2-(5-phenylpyrimidin-2-yl)sulfanylacetamide
SMILESCN1CC(Cc2ccc(Cl)c(Cl)c2)CC1CNC(=O)CSc1ncc(-c2ccccc2)cn1
InChIInChI=1S/C25H26Cl2N4OS/c1-31-15-18(9-17-7-8-22(26)23(27)11-17)10-21(31)14-28-24(32)16-33-25-29-12-20(13-30-25)19-5-3-2-4-6-19/h2-8,11-13,18,21H,9-10,14-16H2,1H3,(H,28,32)
InChIKeyQDFLYWBPEMURHF-UHFFFAOYSA-N
MW501.48 g/mol
LogP5.22
Rot. Bonds8

About N-[[4-[(3,4-dichlorophenyl)methyl]-1-methylpyrrolidin-2-yl]methyl]-2-(5-phenylpyrimidin-2-yl)sulfanylacetamide

N-[[4-[(3,4-dichlorophenyl)methyl]-1-methylpyrrolidin-2-yl]methyl]-2-(5-phenylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 18545560) has the molecular formula C25H26Cl2N4OS and a molecular weight of 501.48 g/mol. Its IUPAC name is N-[[4-[(3,4-dichlorophenyl)methyl]-1-methylpyrrolidin-2-yl]methyl]-2-(5-phenylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[[4-[(3,4-dichlorophenyl)methyl]-1-methylpyrrolidin-2-yl]methyl]-2-(5-phenylpyrimidin-2-yl)sulfanylacetamide
PubChem CID18545560
Molecular FormulaC25H26Cl2N4OS
Molecular Weight501.48 g/mol
Exact Mass500.12
IUPAC NameN-[[4-[(3,4-dichlorophenyl)methyl]-1-methylpyrrolidin-2-yl]methyl]-2-(5-phenylpyrimidin-2-yl)sulfanylacetamide
SMILESCN1CC(Cc2ccc(Cl)c(Cl)c2)CC1CNC(=O)CSc1ncc(-c2ccccc2)cn1
InChIInChI=1S/C25H26Cl2N4OS/c1-31-15-18(9-17-7-8-22(26)23(27)11-17)10-21(31)14-28-24(32)16-33-25-29-12-20(13-30-25)19-5-3-2-4-6-19/h2-8,11-13,18,21H,9-10,14-16H2,1H3,(H,28,32)
InChIKeyQDFLYWBPEMURHF-UHFFFAOYSA-N
XLogP5.22
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.48
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[4-[(3,4-dichlorophenyl)methyl]-1-methylpyrrolidin-2-yl]methyl]-2-(5-phenylpyrimidin-2-yl)sulfanylacetamide 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 N-[[4-[(3,4-dichlorophenyl)methyl]-1-methylpyrrolidin-2-yl]methyl]-2-(5-phenylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-[[4-[(3,4-dichlorophenyl)methyl]-1-methylpyrrolidin-2-yl]methyl]-2-(5-phenylpyrimidin-2-yl)sulfanylacetamide (CID 18545560) is N-[[4-[(3,4-dichlorophenyl)methyl]-1-methylpyrrolidin-2-yl]methyl]-2-(5-phenylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[[4-[(3,4-dichlorophenyl)methyl]-1-methylpyrrolidin-2-yl]methyl]-2-(5-phenylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[[4-[(3,4-dichlorophenyl)methyl]-1-methylpyrrolidin-2-yl]methyl]-2-(5-phenylpyrimidin-2-yl)sulfanylacetamide is CN1CC(Cc2ccc(Cl)c(Cl)c2)CC1CNC(=O)CSc1ncc(-c2ccccc2)cn1.
What is the InChIKey of N-[[4-[(3,4-dichlorophenyl)methyl]-1-methylpyrrolidin-2-yl]methyl]-2-(5-phenylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is QDFLYWBPEMURHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N4OS/c1-31-15-18(9-17-7-8-22(26)23(27)11-17)10-21(31)14-28-24(32)16-33-25-29-12-20(13-30-25)19-5-3-2-4-6-19/h2-8,11-13,18,21H,9-10,14-16H2,1H3,(H,28,32).
What are the key properties of N-[[4-[(3,4-dichlorophenyl)methyl]-1-methylpyrrolidin-2-yl]methyl]-2-(5-phenylpyrimidin-2-yl)sulfanylacetamide?
N-[[4-[(3,4-dichlorophenyl)methyl]-1-methylpyrrolidin-2-yl]methyl]-2-(5-phenylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 501.48 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3,4-dichlorophenyl)methyl]-1-methylpyrrolidin-2-yl]methyl]-2-(5-phenylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 18545560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).