3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide

C27H33ClN6OS — CID 3990500

IUPAC3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCc1ccccc1N1CCN(c2cc(Cl)nc(SCc3cccc(C(=O)NCCN(C)C)c3)n2)CC1
InChIInChI=1S/C27H33ClN6OS/c1-20-7-4-5-10-23(20)33-13-15-34(16-14-33)25-18-24(28)30-27(31-25)36-19-21-8-6-9-22(17-21)26(35)29-11-12-32(2)3/h4-10,17-18H,11-16,19H2,1-3H3,(H,29,35)
InChIKeyBXXVDXVNUAVFBV-UHFFFAOYSA-N
MW525.12 g/mol
LogP4.35
Rot. Bonds9

About 3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide

3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 3990500) has the molecular formula C27H33ClN6OS and a molecular weight of 525.12 g/mol. Its IUPAC name is 3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
PubChem CID3990500
Molecular FormulaC27H33ClN6OS
Molecular Weight525.12 g/mol
Exact Mass524.21
IUPAC Name3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCc1ccccc1N1CCN(c2cc(Cl)nc(SCc3cccc(C(=O)NCCN(C)C)c3)n2)CC1
InChIInChI=1S/C27H33ClN6OS/c1-20-7-4-5-10-23(20)33-13-15-34(16-14-33)25-18-24(28)30-27(31-25)36-19-21-8-6-9-22(17-21)26(35)29-11-12-32(2)3/h4-10,17-18H,11-16,19H2,1-3H3,(H,29,35)
InChIKeyBXXVDXVNUAVFBV-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-[4-(2-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 46146396
3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 42766259
4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 5028224
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-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide
CID 42766258
N-[2-(dimethylamino)ethyl]-3-[[4-ethyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42824631
3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 3623060
[3-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42660398
3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-propan-2-ylbenzamide
CID 5136889
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-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 4014119
3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 3880542

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide?
The IUPAC name of 3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide (CID 3990500) is 3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide.
What is the SMILES notation for 3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide?
The canonical SMILES for 3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide is Cc1ccccc1N1CCN(c2cc(Cl)nc(SCc3cccc(C(=O)NCCN(C)C)c3)n2)CC1.
What is the InChIKey of 3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide?
The InChIKey is BXXVDXVNUAVFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN6OS/c1-20-7-4-5-10-23(20)33-13-15-34(16-14-33)25-18-24(28)30-27(31-25)36-19-21-8-6-9-22(17-21)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-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide?
3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-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-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 3990500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).