3-[[4-(4-benzylpiperazin-1-yl)-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide

C29H37N5OS — CID 46146823

IUPAC3-[[4-(4-benzylpiperazin-1-yl)-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
SMILESCc1nc(SCc2cccc(C(=O)NCC(C)C)c2)nc(N2CCN(Cc3ccccc3)CC2)c1C
InChIInChI=1S/C29H37N5OS/c1-21(2)18-30-28(35)26-12-8-11-25(17-26)20-36-29-31-23(4)22(3)27(32-29)34-15-13-33(14-16-34)19-24-9-6-5-7-10-24/h5-12,17,21H,13-16,18-20H2,1-4H3,(H,30,35)
InChIKeyROQPFHIFDVRDRO-UHFFFAOYSA-N
MW503.72 g/mol
LogP5.09
Rot. Bonds9

About 3-[[4-(4-benzylpiperazin-1-yl)-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide

3-[[4-(4-benzylpiperazin-1-yl)-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide (PubChem CID 46146823) has the molecular formula C29H37N5OS and a molecular weight of 503.72 g/mol. Its IUPAC name is 3-[[4-(4-benzylpiperazin-1-yl)-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name3-[[4-(4-benzylpiperazin-1-yl)-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
PubChem CID46146823
Molecular FormulaC29H37N5OS
Molecular Weight503.72 g/mol
Exact Mass503.27
IUPAC Name3-[[4-(4-benzylpiperazin-1-yl)-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
SMILESCc1nc(SCc2cccc(C(=O)NCC(C)C)c2)nc(N2CCN(Cc3ccccc3)CC2)c1C
InChIInChI=1S/C29H37N5OS/c1-21(2)18-30-28(35)26-12-8-11-25(17-26)20-36-29-31-23(4)22(3)27(32-29)34-15-13-33(14-16-34)19-24-9-6-5-7-10-24/h5-12,17,21H,13-16,18-20H2,1-4H3,(H,30,35)
InChIKeyROQPFHIFDVRDRO-UHFFFAOYSA-N
XLogP5.09
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.72
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4,5-dimethyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 42831433
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4,5-dimethyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzamide
CID 83285919
3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 83272808
3-[[4,5-dimethyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide
CID 42831033
3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 42824905
3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 3623060
3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-(2-methylpropyl)benzamide
CID 46055817
3-[[4-(4-benzylpiperazin-1-yl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide
CID 42824600
3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 42765075
1-[4-[3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
CID 46147006
4-[(4,5-dimethyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(1-phenylethyl)benzamide
CID 42682085
3-[[4-(4-benzylpiperazin-1-yl)-6-tert-butylpyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 46142807

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-benzylpiperazin-1-yl)-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide?
The IUPAC name of 3-[[4-(4-benzylpiperazin-1-yl)-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide (CID 46146823) is 3-[[4-(4-benzylpiperazin-1-yl)-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 3-[[4-(4-benzylpiperazin-1-yl)-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 3-[[4-(4-benzylpiperazin-1-yl)-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide is Cc1nc(SCc2cccc(C(=O)NCC(C)C)c2)nc(N2CCN(Cc3ccccc3)CC2)c1C.
What is the InChIKey of 3-[[4-(4-benzylpiperazin-1-yl)-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide?
The InChIKey is ROQPFHIFDVRDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5OS/c1-21(2)18-30-28(35)26-12-8-11-25(17-26)20-36-29-31-23(4)22(3)27(32-29)34-15-13-33(14-16-34)19-24-9-6-5-7-10-24/h5-12,17,21H,13-16,18-20H2,1-4H3,(H,30,35).
What are the key properties of 3-[[4-(4-benzylpiperazin-1-yl)-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide?
3-[[4-(4-benzylpiperazin-1-yl)-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide has a molecular weight of 503.72 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-benzylpiperazin-1-yl)-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 46146823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).