4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide

C31H32ClN5OS — CID 4313402

IUPAC4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CSc3nc(Cl)cc(N4CCN(Cc5ccccc5)CC4)n3)cc2)cc1C
InChIInChI=1S/C31H32ClN5OS/c1-22-8-13-27(18-23(22)2)33-30(38)26-11-9-25(10-12-26)21-39-31-34-28(32)19-29(35-31)37-16-14-36(15-17-37)20-24-6-4-3-5-7-24/h3-13,18-19H,14-17,20-21H2,1-2H3,(H,33,38)
InChIKeyCIUPTGTTYSYPDQ-UHFFFAOYSA-N
MW558.15 g/mol
LogP6.61
Rot. Bonds8

About 4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide

4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide (PubChem CID 4313402) has the molecular formula C31H32ClN5OS and a molecular weight of 558.15 g/mol. Its IUPAC name is 4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide.

Molecular Properties

Compound Name4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide
PubChem CID4313402
Molecular FormulaC31H32ClN5OS
Molecular Weight558.15 g/mol
Exact Mass557.20
IUPAC Name4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CSc3nc(Cl)cc(N4CCN(Cc5ccccc5)CC4)n3)cc2)cc1C
InChIInChI=1S/C31H32ClN5OS/c1-22-8-13-27(18-23(22)2)33-30(38)26-11-9-25(10-12-26)21-39-31-34-28(32)19-29(35-31)37-16-14-36(15-17-37)20-24-6-4-3-5-7-24/h3-13,18-19H,14-17,20-21H2,1-2H3,(H,33,38)
InChIKeyCIUPTGTTYSYPDQ-UHFFFAOYSA-N
XLogP6.61
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.15
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide
CID 42754337
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-propylbenzamide
CID 3901694
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butylbenzamide
CID 42766288
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 42766290
4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide
CID 3538347
N-(1-benzylpiperidin-4-yl)-4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 3465247
N-benzyl-4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42754398
3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 3623060
4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 42753822
N-butyl-4-[[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 4242291
4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-(2-fluorophenyl)benzamide
CID 42754315
4-[[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 42765106

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide?
The IUPAC name of 4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide (CID 4313402) is 4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide.
What is the SMILES notation for 4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide?
The canonical SMILES for 4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide is Cc1ccc(NC(=O)c2ccc(CSc3nc(Cl)cc(N4CCN(Cc5ccccc5)CC4)n3)cc2)cc1C.
What is the InChIKey of 4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide?
The InChIKey is CIUPTGTTYSYPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN5OS/c1-22-8-13-27(18-23(22)2)33-30(38)26-11-9-25(10-12-26)21-39-31-34-28(32)19-29(35-31)37-16-14-36(15-17-37)20-24-6-4-3-5-7-24/h3-13,18-19H,14-17,20-21H2,1-2H3,(H,33,38).
What are the key properties of 4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide?
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide has a molecular weight of 558.15 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide is sourced from PubChem (CID 4313402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).