N-benzyl-4-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide

C32H34ClN5OS — CID 42824100

IUPACN-benzyl-4-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide
SMILESCCc1cc(N2CCN(c3ccccc3Cl)CC2)nc(SCc2ccc(C(=O)N(C)Cc3ccccc3)cc2)n1
InChIInChI=1S/C32H34ClN5OS/c1-3-27-21-30(38-19-17-37(18-20-38)29-12-8-7-11-28(29)33)35-32(34-27)40-23-25-13-15-26(16-14-25)31(39)36(2)22-24-9-5-4-6-10-24/h4-16,21H,3,17-20,22-23H2,1-2H3
InChIKeyIAWKGHBRBXKCRW-UHFFFAOYSA-N
MW572.18 g/mol
LogP6.58
Rot. Bonds9

About N-benzyl-4-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide

N-benzyl-4-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide (PubChem CID 42824100) has the molecular formula C32H34ClN5OS and a molecular weight of 572.18 g/mol. Its IUPAC name is N-benzyl-4-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-benzyl-4-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide
PubChem CID42824100
Molecular FormulaC32H34ClN5OS
Molecular Weight572.18 g/mol
Exact Mass571.22
IUPAC NameN-benzyl-4-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide
SMILESCCc1cc(N2CCN(c3ccccc3Cl)CC2)nc(SCc2ccc(C(=O)N(C)Cc3ccccc3)cc2)n1
InChIInChI=1S/C32H34ClN5OS/c1-3-27-21-30(38-19-17-37(18-20-38)29-12-8-7-11-28(29)33)35-32(34-27)40-23-25-13-15-26(16-14-25)31(39)36(2)22-24-9-5-4-6-10-24/h4-16,21H,3,17-20,22-23H2,1-2H3
InChIKeyIAWKGHBRBXKCRW-UHFFFAOYSA-N
XLogP6.58
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.18
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-4-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide
CID 42824071
3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide
CID 42824647
5-[[4-(4-benzylpiperazin-1-yl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-ethyl-N-methylfuran-2-carboxamide
CID 42824113
N-benzyl-4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide
CID 46147046
N-benzyl-4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42754398
3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 46146396
4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 42753822
[4-[[4-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone
CID 1055678
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-propylbenzamide
CID 3901694
3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 83272808
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butylbenzamide
CID 42766288
N-benzyl-4-[[4-[benzyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide
CID 42827441

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide?
The IUPAC name of N-benzyl-4-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide (CID 42824100) is N-benzyl-4-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide.
What is the SMILES notation for N-benzyl-4-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide?
The canonical SMILES for N-benzyl-4-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide is CCc1cc(N2CCN(c3ccccc3Cl)CC2)nc(SCc2ccc(C(=O)N(C)Cc3ccccc3)cc2)n1.
What is the InChIKey of N-benzyl-4-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide?
The InChIKey is IAWKGHBRBXKCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN5OS/c1-3-27-21-30(38-19-17-37(18-20-38)29-12-8-7-11-28(29)33)35-32(34-27)40-23-25-13-15-26(16-14-25)31(39)36(2)22-24-9-5-4-6-10-24/h4-16,21H,3,17-20,22-23H2,1-2H3.
What are the key properties of N-benzyl-4-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide?
N-benzyl-4-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide has a molecular weight of 572.18 g/mol, XLogP of 6.58, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide is sourced from PubChem (CID 42824100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).