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

C29H35ClN6OS — CID 42765106

IUPAC4-[[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCN(C)CCNC(=O)c1ccc(CSc2nc(Cl)cc(N3CCN(C/C=C/c4ccccc4)CC3)n2)cc1
InChIInChI=1S/C29H35ClN6OS/c1-34(2)16-14-31-28(37)25-12-10-24(11-13-25)22-38-29-32-26(30)21-27(33-29)36-19-17-35(18-20-36)15-6-9-23-7-4-3-5-8-23/h3-13,21H,14-20,22H2,1-2H3,(H,31,37)/b9-6+
InChIKeyIZVCDLVCIWIFBH-RMKNXTFCSA-N
MW551.16 g/mol
LogP4.55
Rot. Bonds11

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

4-[[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 42765106) has the molecular formula C29H35ClN6OS and a molecular weight of 551.16 g/mol. Its IUPAC name is 4-[[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-[[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
PubChem CID42765106
Molecular FormulaC29H35ClN6OS
Molecular Weight551.16 g/mol
Exact Mass550.23
IUPAC Name4-[[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCN(C)CCNC(=O)c1ccc(CSc2nc(Cl)cc(N3CCN(C/C=C/c4ccccc4)CC3)n2)cc1
InChIInChI=1S/C29H35ClN6OS/c1-34(2)16-14-31-28(37)25-12-10-24(11-13-25)22-38-29-32-26(30)21-27(33-29)36-19-17-35(18-20-36)15-6-9-23-7-4-3-5-8-23/h3-13,21H,14-20,22H2,1-2H3,(H,31,37)/b9-6+
InChIKeyIZVCDLVCIWIFBH-RMKNXTFCSA-N
XLogP4.55
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.16
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-butyl-4-[[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 4242291
4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 5028224
[4-[[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 5131616
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-butylbenzamide
CID 42766288
[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 42754344
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 42766290
3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 3990500
N-benzyl-4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42754398
2-[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 1055587
4-[[4-(methoxymethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide
CID 42829482
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide
CID 4313402

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide?
The IUPAC name of 4-[[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide (CID 42765106) is 4-[[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide.
What is the SMILES notation for 4-[[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide?
The canonical SMILES for 4-[[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide is CN(C)CCNC(=O)c1ccc(CSc2nc(Cl)cc(N3CCN(C/C=C/c4ccccc4)CC3)n2)cc1.
What is the InChIKey of 4-[[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide?
The InChIKey is IZVCDLVCIWIFBH-RMKNXTFCSA-N. The full InChI is InChI=1S/C29H35ClN6OS/c1-34(2)16-14-31-28(37)25-12-10-24(11-13-25)22-38-29-32-26(30)21-27(33-29)36-19-17-35(18-20-36)15-6-9-23-7-4-3-5-8-23/h3-13,21H,14-20,22H2,1-2H3,(H,31,37)/b9-6+.
What are the key properties of 4-[[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide?
4-[[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 551.16 g/mol, XLogP of 4.55, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 42765106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).