3-[[4-(dimethylamino)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide

C26H25N5OS — CID 42824836

IUPAC3-[[4-(dimethylamino)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide
SMILESCN(C)c1cc(-c2ccccc2)nc(SCc2cccc(C(=O)NCc3ccncc3)c2)n1
InChIInChI=1S/C26H25N5OS/c1-31(2)24-16-23(21-8-4-3-5-9-21)29-26(30-24)33-18-20-7-6-10-22(15-20)25(32)28-17-19-11-13-27-14-12-19/h3-16H,17-18H2,1-2H3,(H,28,32)
InChIKeyZQHUAEQLGGTUHR-UHFFFAOYSA-N
MW455.59 g/mol
LogP4.83
Rot. Bonds8

About 3-[[4-(dimethylamino)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide

3-[[4-(dimethylamino)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide (PubChem CID 42824836) has the molecular formula C26H25N5OS and a molecular weight of 455.59 g/mol. Its IUPAC name is 3-[[4-(dimethylamino)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[4-(dimethylamino)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide
PubChem CID42824836
Molecular FormulaC26H25N5OS
Molecular Weight455.59 g/mol
Exact Mass455.18
IUPAC Name3-[[4-(dimethylamino)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide
SMILESCN(C)c1cc(-c2ccccc2)nc(SCc2cccc(C(=O)NCc3ccncc3)c2)n1
InChIInChI=1S/C26H25N5OS/c1-31(2)24-16-23(21-8-4-3-5-9-21)29-26(30-24)33-18-20-7-6-10-22(15-20)25(32)28-17-19-11-13-27-14-12-19/h3-16H,17-18H2,1-2H3,(H,28,32)
InChIKeyZQHUAEQLGGTUHR-UHFFFAOYSA-N
XLogP4.83
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.59
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[4-(dimethylamino)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)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

N-ethyl-3-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzamide
CID 46143779
N-(cyclopropylmethyl)-3-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42824859
4-[[4-(dimethylamino)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide
CID 42824709
3-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-cyclopropylbenzamide
CID 42824848
3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42660432
4-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 42680018
3-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide
CID 83288670
3-[[4-ethyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 83281747
3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide
CID 3640235
3-(2-aminoethyl)-N-(pyridin-4-ylmethyl)benzamide
CID 62594019
4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 42754463
3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 83272808

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dimethylamino)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide?
The IUPAC name of 3-[[4-(dimethylamino)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide (CID 42824836) is 3-[[4-(dimethylamino)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide.
What is the SMILES notation for 3-[[4-(dimethylamino)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide?
The canonical SMILES for 3-[[4-(dimethylamino)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide is CN(C)c1cc(-c2ccccc2)nc(SCc2cccc(C(=O)NCc3ccncc3)c2)n1.
What is the InChIKey of 3-[[4-(dimethylamino)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide?
The InChIKey is ZQHUAEQLGGTUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5OS/c1-31(2)24-16-23(21-8-4-3-5-9-21)29-26(30-24)33-18-20-7-6-10-22(15-20)25(32)28-17-19-11-13-27-14-12-19/h3-16H,17-18H2,1-2H3,(H,28,32).
What are the key properties of 3-[[4-(dimethylamino)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide?
3-[[4-(dimethylamino)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide has a molecular weight of 455.59 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(dimethylamino)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide is sourced from PubChem (CID 42824836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).