3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide

C27H33ClN6OS — CID 46146396

IUPAC3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCc1cc(N2CCN(c3ccccc3Cl)CC2)nc(SCc2cccc(C(=O)NCCN(C)C)c2)n1
InChIInChI=1S/C27H33ClN6OS/c1-20-17-25(34-15-13-33(14-16-34)24-10-5-4-9-23(24)28)31-27(30-20)36-19-21-7-6-8-22(18-21)26(35)29-11-12-32(2)3/h4-10,17-18H,11-16,19H2,1-3H3,(H,29,35)
InChIKeyBNAIKWHLTXRCQT-UHFFFAOYSA-N
MW525.12 g/mol
LogP4.35
Rot. Bonds9

About 3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide

3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 46146396) has the molecular formula C27H33ClN6OS and a molecular weight of 525.12 g/mol. Its IUPAC name is 3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
PubChem CID46146396
Molecular FormulaC27H33ClN6OS
Molecular Weight525.12 g/mol
Exact Mass524.21
IUPAC Name3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCc1cc(N2CCN(c3ccccc3Cl)CC2)nc(SCc2cccc(C(=O)NCCN(C)C)c2)n1
InChIInChI=1S/C27H33ClN6OS/c1-20-17-25(34-15-13-33(14-16-34)24-10-5-4-9-23(24)28)31-27(30-20)36-19-21-7-6-8-22(18-21)26(35)29-11-12-32(2)3/h4-10,17-18H,11-16,19H2,1-3H3,(H,29,35)
InChIKeyBNAIKWHLTXRCQT-UHFFFAOYSA-N
XLogP4.35
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.12
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 3990500
3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(cyclopropylmethyl)benzamide
CID 46146397
N-[2-(dimethylamino)ethyl]-3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42830864
3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 42766259
3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 42824905
N-[2-(dimethylamino)ethyl]-3-[[4-ethyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42824631
3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 83272808
5-[[4-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide
CID 42825126
3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide
CID 42824647
4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 5028224
3-[[4-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide
CID 5216562
3-[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 46146385

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide?
The IUPAC name of 3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide (CID 46146396) is 3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide.
What is the SMILES notation for 3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide?
The canonical SMILES for 3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide is Cc1cc(N2CCN(c3ccccc3Cl)CC2)nc(SCc2cccc(C(=O)NCCN(C)C)c2)n1.
What is the InChIKey of 3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide?
The InChIKey is BNAIKWHLTXRCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN6OS/c1-20-17-25(34-15-13-33(14-16-34)24-10-5-4-9-23(24)28)31-27(30-20)36-19-21-7-6-8-22(18-21)26(35)29-11-12-32(2)3/h4-10,17-18H,11-16,19H2,1-3H3,(H,29,35).
What are the key properties of 3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide?
3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 525.12 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 46146396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).