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

C17H19ClFN5OS — CID 42754123

IUPAC2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
SMILESCN1CCN(c2cc(Cl)nc(SCC(=O)Nc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C17H19ClFN5OS/c1-23-6-8-24(9-7-23)15-10-14(18)21-17(22-15)26-11-16(25)20-13-4-2-12(19)3-5-13/h2-5,10H,6-9,11H2,1H3,(H,20,25)
InChIKeyURZUNUJJEWTHCQ-UHFFFAOYSA-N
MW395.89 g/mol
LogP2.75
Rot. Bonds5

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

2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide (PubChem CID 42754123) has the molecular formula C17H19ClFN5OS and a molecular weight of 395.89 g/mol. Its IUPAC name is 2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
PubChem CID42754123
Molecular FormulaC17H19ClFN5OS
Molecular Weight395.89 g/mol
Exact Mass395.10
IUPAC Name2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
SMILESCN1CCN(c2cc(Cl)nc(SCC(=O)Nc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C17H19ClFN5OS/c1-23-6-8-24(9-7-23)15-10-14(18)21-17(22-15)26-11-16(25)20-13-4-2-12(19)3-5-13/h2-5,10H,6-9,11H2,1H3,(H,20,25)
InChIKeyURZUNUJJEWTHCQ-UHFFFAOYSA-N
XLogP2.75
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 52.75
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-methylphenyl)acetamide
CID 42754124
2-[4-chloro-6-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 4041481
2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-piperidin-1-ylethyl)acetamide
CID 5094697
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 4320323
2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 3447546
2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 5037082
2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 50843761
4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 3438742
2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 50843502
2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 5183459
3-[[4-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide
CID 5216562
2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 3998285

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide (CID 42754123) is 2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide is CN1CCN(c2cc(Cl)nc(SCC(=O)Nc3ccc(F)cc3)n2)CC1.
What is the InChIKey of 2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide?
The InChIKey is URZUNUJJEWTHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN5OS/c1-23-6-8-24(9-7-23)15-10-14(18)21-17(22-15)26-11-16(25)20-13-4-2-12(19)3-5-13/h2-5,10H,6-9,11H2,1H3,(H,20,25).
What are the key properties of 2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide?
2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide has a molecular weight of 395.89 g/mol, XLogP of 2.75, 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-fluorophenyl)acetamide is sourced from PubChem (CID 42754123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).