4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide

C34H31ClN4OS — CID 42754471

IUPAC4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide
SMILESCN(Cc1ccccc1)c1cc(Cl)nc(SCc2ccc(C(=O)NC(Cc3ccccc3)c3ccccc3)cc2)n1
InChIInChI=1S/C34H31ClN4OS/c1-39(23-26-13-7-3-8-14-26)32-22-31(35)37-34(38-32)41-24-27-17-19-29(20-18-27)33(40)36-30(28-15-9-4-10-16-28)21-25-11-5-2-6-12-25/h2-20,22,30H,21,23-24H2,1H3,(H,36,40)
InChIKeyJTTOVTRYOGUTSH-UHFFFAOYSA-N
MW579.17 g/mol
LogP7.77
Rot. Bonds11

About 4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide

4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide (PubChem CID 42754471) has the molecular formula C34H31ClN4OS and a molecular weight of 579.17 g/mol. Its IUPAC name is 4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide.

Molecular Properties

Compound Name4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide
PubChem CID42754471
Molecular FormulaC34H31ClN4OS
Molecular Weight579.17 g/mol
Exact Mass578.19
IUPAC Name4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide
SMILESCN(Cc1ccccc1)c1cc(Cl)nc(SCc2ccc(C(=O)NC(Cc3ccccc3)c3ccccc3)cc2)n1
InChIInChI=1S/C34H31ClN4OS/c1-39(23-26-13-7-3-8-14-26)32-22-31(35)37-34(38-32)41-24-27-17-19-29(20-18-27)33(40)36-30(28-15-9-4-10-16-28)21-25-11-5-2-6-12-25/h2-20,22,30H,21,23-24H2,1H3,(H,36,40)
InChIKeyJTTOVTRYOGUTSH-UHFFFAOYSA-N
XLogP7.77
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.17
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide 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-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 3519807
4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 42660484
3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoate
CID 7144727
4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide
CID 3466791
4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 7236869
[4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 42754477
3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42660432
3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide
CID 42754274
4-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 42680018
4-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(4-methylphenyl)benzamide
CID 42766284
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]methanone
CID 42660493
N-benzyl-4-[[4-[benzyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide
CID 42827441

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide?
The IUPAC name of 4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide (CID 42754471) is 4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide.
What is the SMILES notation for 4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide?
The canonical SMILES for 4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide is CN(Cc1ccccc1)c1cc(Cl)nc(SCc2ccc(C(=O)NC(Cc3ccccc3)c3ccccc3)cc2)n1.
What is the InChIKey of 4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide?
The InChIKey is JTTOVTRYOGUTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClN4OS/c1-39(23-26-13-7-3-8-14-26)32-22-31(35)37-34(38-32)41-24-27-17-19-29(20-18-27)33(40)36-30(28-15-9-4-10-16-28)21-25-11-5-2-6-12-25/h2-20,22,30H,21,23-24H2,1H3,(H,36,40).
What are the key properties of 4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide?
4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide has a molecular weight of 579.17 g/mol, XLogP of 7.77, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide is sourced from PubChem (CID 42754471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).