2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide

C18H22ClN5OS — CID 42754124

IUPAC2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc(Cl)cc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C18H22ClN5OS/c1-13-3-5-14(6-4-13)20-17(25)12-26-18-21-15(19)11-16(22-18)24-9-7-23(2)8-10-24/h3-6,11H,7-10,12H2,1-2H3,(H,20,25)
InChIKeyOAKSMOZYOFFIGE-UHFFFAOYSA-N
MW391.93 g/mol
LogP2.92
Rot. Bonds5

About 2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide

2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide (PubChem CID 42754124) has the molecular formula C18H22ClN5OS and a molecular weight of 391.93 g/mol. Its IUPAC name is 2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
PubChem CID42754124
Molecular FormulaC18H22ClN5OS
Molecular Weight391.93 g/mol
Exact Mass391.12
IUPAC Name2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc(Cl)cc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C18H22ClN5OS/c1-13-3-5-14(6-4-13)20-17(25)12-26-18-21-15(19)11-16(22-18)24-9-7-23(2)8-10-24/h3-6,11H,7-10,12H2,1-2H3,(H,20,25)
InChIKeyOAKSMOZYOFFIGE-UHFFFAOYSA-N
XLogP2.92
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.93
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 42754123
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 4320323
2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 5037082
2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 5183459
2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 3998285
(2S)-4-[6-chloro-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 93101096
2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-piperidin-1-ylethyl)acetamide
CID 5094697
2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 3447546
4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 3438742
2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
CID 42662786
2-[4-chloro-6-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 4041481
N-butyl-4-[6-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 42761619

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide (CID 42754124) is 2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nc(Cl)cc(N3CCN(C)CC3)n2)cc1.
What is the InChIKey of 2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The InChIKey is OAKSMOZYOFFIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5OS/c1-13-3-5-14(6-4-13)20-17(25)12-26-18-21-15(19)11-16(22-18)24-9-7-23(2)8-10-24/h3-6,11H,7-10,12H2,1-2H3,(H,20,25).
What are the key properties of 2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide has a molecular weight of 391.93 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 42754124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).