2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide

C16H24ClN5O3S — CID 3400239

IUPAC2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CSc1nc(Cl)cc(N2CCN(C(C)=O)C(C)C2)n1
InChIInChI=1S/C16H24ClN5O3S/c1-11-9-21(5-6-22(11)12(2)23)14-8-13(17)19-16(20-14)26-10-15(24)18-4-7-25-3/h8,11H,4-7,9-10H2,1-3H3,(H,18,24)
InChIKeySFTJYIUUBCFKSQ-UHFFFAOYSA-N
MW401.92 g/mol
LogP1.04
Rot. Bonds7

About 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide

2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide (PubChem CID 3400239) has the molecular formula C16H24ClN5O3S and a molecular weight of 401.92 g/mol. Its IUPAC name is 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
PubChem CID3400239
Molecular FormulaC16H24ClN5O3S
Molecular Weight401.92 g/mol
Exact Mass401.13
IUPAC Name2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CSc1nc(Cl)cc(N2CCN(C(C)=O)C(C)C2)n1
InChIInChI=1S/C16H24ClN5O3S/c1-11-9-21(5-6-22(11)12(2)23)14-8-13(17)19-16(20-14)26-10-15(24)18-4-7-25-3/h8,11H,4-7,9-10H2,1-3H3,(H,18,24)
InChIKeySFTJYIUUBCFKSQ-UHFFFAOYSA-N
XLogP1.04
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide (CID 3400239) is 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide is COCCNC(=O)CSc1nc(Cl)cc(N2CCN(C(C)=O)C(C)C2)n1.
What is the InChIKey of 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide?
The InChIKey is SFTJYIUUBCFKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN5O3S/c1-11-9-21(5-6-22(11)12(2)23)14-8-13(17)19-16(20-14)26-10-15(24)18-4-7-25-3/h8,11H,4-7,9-10H2,1-3H3,(H,18,24).
What are the key properties of 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide?
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide has a molecular weight of 401.92 g/mol, XLogP of 1.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 3400239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).