4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-propylbenzamide

C26H30ClN5OS — CID 3901694

IUPAC4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(CSc2nc(Cl)cc(N3CCN(Cc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C26H30ClN5OS/c1-2-12-28-25(33)22-10-8-21(9-11-22)19-34-26-29-23(27)17-24(30-26)32-15-13-31(14-16-32)18-20-6-4-3-5-7-20/h3-11,17H,2,12-16,18-19H2,1H3,(H,28,33)
InChIKeyHYKUPOPXHSVLEE-UHFFFAOYSA-N
MW496.08 g/mol
LogP4.88
Rot. Bonds9

About 4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-propylbenzamide

4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-propylbenzamide (PubChem CID 3901694) has the molecular formula C26H30ClN5OS and a molecular weight of 496.08 g/mol. Its IUPAC name is 4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-propylbenzamide.

Molecular Properties

Compound Name4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-propylbenzamide
PubChem CID3901694
Molecular FormulaC26H30ClN5OS
Molecular Weight496.08 g/mol
Exact Mass495.19
IUPAC Name4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(CSc2nc(Cl)cc(N3CCN(Cc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C26H30ClN5OS/c1-2-12-28-25(33)22-10-8-21(9-11-22)19-34-26-29-23(27)17-24(30-26)32-15-13-31(14-16-32)18-20-6-4-3-5-7-20/h3-11,17H,2,12-16,18-19H2,1H3,(H,28,33)
InChIKeyHYKUPOPXHSVLEE-UHFFFAOYSA-N
XLogP4.88
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.08
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-benzyl-4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42754398
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide
CID 4313402
3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 3623060
N-butyl-4-[[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 4242291
N-(1-benzylpiperidin-4-yl)-4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 3465247
4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 5028224
4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide
CID 3933447
4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 42753822
4-[[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 42765106
3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 42765075

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-propylbenzamide?
The IUPAC name of 4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-propylbenzamide (CID 3901694) is 4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-propylbenzamide.
What is the SMILES notation for 4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-propylbenzamide?
The canonical SMILES for 4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-propylbenzamide is CCCNC(=O)c1ccc(CSc2nc(Cl)cc(N3CCN(Cc4ccccc4)CC3)n2)cc1.
What is the InChIKey of 4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-propylbenzamide?
The InChIKey is HYKUPOPXHSVLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5OS/c1-2-12-28-25(33)22-10-8-21(9-11-22)19-34-26-29-23(27)17-24(30-26)32-15-13-31(14-16-32)18-20-6-4-3-5-7-20/h3-11,17H,2,12-16,18-19H2,1H3,(H,28,33).
What are the key properties of 4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-propylbenzamide?
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-propylbenzamide has a molecular weight of 496.08 g/mol, XLogP of 4.88, 9 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-propylbenzamide is sourced from PubChem (CID 3901694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).