N-benzyl-4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide

C25H28ClN5OS — CID 42754398

IUPACN-benzyl-4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide
SMILESCCN1CCN(c2cc(Cl)nc(SCc3ccc(C(=O)NCc4ccccc4)cc3)n2)CC1
InChIInChI=1S/C25H28ClN5OS/c1-2-30-12-14-31(15-13-30)23-16-22(26)28-25(29-23)33-18-20-8-10-21(11-9-20)24(32)27-17-19-6-4-3-5-7-19/h3-11,16H,2,12-15,17-18H2,1H3,(H,27,32)
InChIKeyOTVCMWOLVYQXCJ-UHFFFAOYSA-N
MW482.05 g/mol
LogP4.49
Rot. Bonds8

About N-benzyl-4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide

N-benzyl-4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide (PubChem CID 42754398) has the molecular formula C25H28ClN5OS and a molecular weight of 482.05 g/mol. Its IUPAC name is N-benzyl-4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-benzyl-4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide
PubChem CID42754398
Molecular FormulaC25H28ClN5OS
Molecular Weight482.05 g/mol
Exact Mass481.17
IUPAC NameN-benzyl-4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide
SMILESCCN1CCN(c2cc(Cl)nc(SCc3ccc(C(=O)NCc4ccccc4)cc3)n2)CC1
InChIInChI=1S/C25H28ClN5OS/c1-2-30-12-14-31(15-13-30)23-16-22(26)28-25(29-23)33-18-20-8-10-21(11-9-20)24(32)27-17-19-6-4-3-5-7-19/h3-11,16H,2,12-15,17-18H2,1H3,(H,27,32)
InChIKeyOTVCMWOLVYQXCJ-UHFFFAOYSA-N
XLogP4.49
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.05
LogP ≤ 54.49
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-propylbenzamide
CID 3901694
4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 42753822
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butylbenzamide
CID 42766288
4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 5028224
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
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide
CID 4313402
4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide
CID 3933447
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-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 42765119
2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 4612559
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 N-benzyl-4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide?
The IUPAC name of N-benzyl-4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide (CID 42754398) is N-benzyl-4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide.
What is the SMILES notation for N-benzyl-4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide?
The canonical SMILES for N-benzyl-4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide is CCN1CCN(c2cc(Cl)nc(SCc3ccc(C(=O)NCc4ccccc4)cc3)n2)CC1.
What is the InChIKey of N-benzyl-4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide?
The InChIKey is OTVCMWOLVYQXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5OS/c1-2-30-12-14-31(15-13-30)23-16-22(26)28-25(29-23)33-18-20-8-10-21(11-9-20)24(32)27-17-19-6-4-3-5-7-19/h3-11,16H,2,12-15,17-18H2,1H3,(H,27,32).
What are the key properties of N-benzyl-4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide?
N-benzyl-4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide has a molecular weight of 482.05 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 42754398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).