2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-ethoxyacetamide

C21H26ClN5O3S — CID 42662773

IUPAC2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-ethoxyacetamide
SMILESCCONC(=O)CSc1nc(Cl)cc(N2CCN(C(=O)c3ccc(C)cc3)C(C)C2)n1
InChIInChI=1S/C21H26ClN5O3S/c1-4-30-25-19(28)13-31-21-23-17(22)11-18(24-21)26-9-10-27(15(3)12-26)20(29)16-7-5-14(2)6-8-16/h5-8,11,15H,4,9-10,12-13H2,1-3H3,(H,25,28)
InChIKeyHDYGNQDLLAXUQI-UHFFFAOYSA-N
MW463.99 g/mol
LogP2.95
Rot. Bonds7

About 2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-ethoxyacetamide

2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-ethoxyacetamide (PubChem CID 42662773) has the molecular formula C21H26ClN5O3S and a molecular weight of 463.99 g/mol. Its IUPAC name is 2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-ethoxyacetamide.

Molecular Properties

Compound Name2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-ethoxyacetamide
PubChem CID42662773
Molecular FormulaC21H26ClN5O3S
Molecular Weight463.99 g/mol
Exact Mass463.14
IUPAC Name2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-ethoxyacetamide
SMILESCCONC(=O)CSc1nc(Cl)cc(N2CCN(C(=O)c3ccc(C)cc3)C(C)C2)n1
InChIInChI=1S/C21H26ClN5O3S/c1-4-30-25-19(28)13-31-21-23-17(22)11-18(24-21)26-9-10-27(15(3)12-26)20(29)16-7-5-14(2)6-8-16/h5-8,11,15H,4,9-10,12-13H2,1-3H3,(H,25,28)
InChIKeyHDYGNQDLLAXUQI-UHFFFAOYSA-N
XLogP2.95
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.99
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-ethoxyacetamide?
The IUPAC name of 2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-ethoxyacetamide (CID 42662773) is 2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-ethoxyacetamide.
What is the SMILES notation for 2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-ethoxyacetamide?
The canonical SMILES for 2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-ethoxyacetamide is CCONC(=O)CSc1nc(Cl)cc(N2CCN(C(=O)c3ccc(C)cc3)C(C)C2)n1.
What is the InChIKey of 2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-ethoxyacetamide?
The InChIKey is HDYGNQDLLAXUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O3S/c1-4-30-25-19(28)13-31-21-23-17(22)11-18(24-21)26-9-10-27(15(3)12-26)20(29)16-7-5-14(2)6-8-16/h5-8,11,15H,4,9-10,12-13H2,1-3H3,(H,25,28).
What are the key properties of 2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-ethoxyacetamide?
2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-ethoxyacetamide has a molecular weight of 463.99 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-ethoxyacetamide is sourced from PubChem (CID 42662773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).