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

C27H32ClN5OS — CID 42766288

IUPAC4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butylbenzamide
SMILESCCCCNC(=O)c1ccc(CSc2nc(Cl)cc(N3CCN(Cc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C27H32ClN5OS/c1-2-3-13-29-26(34)23-11-9-22(10-12-23)20-35-27-30-24(28)18-25(31-27)33-16-14-32(15-17-33)19-21-7-5-4-6-8-21/h4-12,18H,2-3,13-17,19-20H2,1H3,(H,29,34)
InChIKeyFBVULPUHKUHHDQ-UHFFFAOYSA-N
MW510.11 g/mol
LogP5.27
Rot. Bonds10

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

4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butylbenzamide (PubChem CID 42766288) has the molecular formula C27H32ClN5OS and a molecular weight of 510.11 g/mol. Its IUPAC name is 4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butylbenzamide.

Molecular Properties

Compound Name4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butylbenzamide
PubChem CID42766288
Molecular FormulaC27H32ClN5OS
Molecular Weight510.11 g/mol
Exact Mass509.20
IUPAC Name4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butylbenzamide
SMILESCCCCNC(=O)c1ccc(CSc2nc(Cl)cc(N3CCN(Cc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C27H32ClN5OS/c1-2-3-13-29-26(34)23-11-9-22(10-12-23)20-35-27-30-24(28)18-25(31-27)33-16-14-32(15-17-33)19-21-7-5-4-6-8-21/h4-12,18H,2-3,13-17,19-20H2,1H3,(H,29,34)
InChIKeyFBVULPUHKUHHDQ-UHFFFAOYSA-N
XLogP5.27
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.11
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-(2-phenylethyl)benzamide
CID 42766290
N-butyl-4-[[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 4242291
N-benzyl-4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42754398
4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide
CID 3933447
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-(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-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-butylbenzamide?
The IUPAC name of 4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butylbenzamide (CID 42766288) is 4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butylbenzamide.
What is the SMILES notation for 4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butylbenzamide?
The canonical SMILES for 4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butylbenzamide is CCCCNC(=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-butylbenzamide?
The InChIKey is FBVULPUHKUHHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5OS/c1-2-3-13-29-26(34)23-11-9-22(10-12-23)20-35-27-30-24(28)18-25(31-27)33-16-14-32(15-17-33)19-21-7-5-4-6-8-21/h4-12,18H,2-3,13-17,19-20H2,1H3,(H,29,34).
What are the key properties of 4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butylbenzamide?
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butylbenzamide has a molecular weight of 510.11 g/mol, XLogP of 5.27, 10 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-butylbenzamide is sourced from PubChem (CID 42766288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).