2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-ethoxyacetamide

C21H26ClN5O4S — CID 3971991

IUPAC2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-ethoxyacetamide
SMILESCCONC(=O)CSc1nc(Cl)cc(N2CCN(C(=O)c3ccc(OC)cc3)C(C)C2)n1
InChIInChI=1S/C21H26ClN5O4S/c1-4-31-25-19(28)13-32-21-23-17(22)11-18(24-21)26-9-10-27(14(2)12-26)20(29)15-5-7-16(30-3)8-6-15/h5-8,11,14H,4,9-10,12-13H2,1-3H3,(H,25,28)
InChIKeyMECLVFPFXSTTIX-UHFFFAOYSA-N
MW479.99 g/mol
LogP2.65
Rot. Bonds8

About 2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-ethoxyacetamide

2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-ethoxyacetamide (PubChem CID 3971991) has the molecular formula C21H26ClN5O4S and a molecular weight of 479.99 g/mol. Its IUPAC name is 2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-ethoxyacetamide.

Molecular Properties

Compound Name2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-ethoxyacetamide
PubChem CID3971991
Molecular FormulaC21H26ClN5O4S
Molecular Weight479.99 g/mol
Exact Mass479.14
IUPAC Name2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-ethoxyacetamide
SMILESCCONC(=O)CSc1nc(Cl)cc(N2CCN(C(=O)c3ccc(OC)cc3)C(C)C2)n1
InChIInChI=1S/C21H26ClN5O4S/c1-4-31-25-19(28)13-32-21-23-17(22)11-18(24-21)26-9-10-27(14(2)12-26)20(29)15-5-7-16(30-3)8-6-15/h5-8,11,14H,4,9-10,12-13H2,1-3H3,(H,25,28)
InChIKeyMECLVFPFXSTTIX-UHFFFAOYSA-N
XLogP2.65
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.99
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-ethoxyacetamide
CID 42662773
2-[4-chloro-6-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-ethoxyacetamide
CID 7416903
2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 3974107
2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 5099978
2-[4-chloro-6-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 3348104
2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 4596360
2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 5205102
2-[4-chloro-6-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-fluorophenyl)acetamide
CID 4297192
2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 3921450
4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
CID 42761603
1-[(2S)-4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]pentan-1-one
CID 98392733
1-[4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]hexan-1-one
CID 42761556

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-ethoxyacetamide?
The IUPAC name of 2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-ethoxyacetamide (CID 3971991) is 2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-ethoxyacetamide.
What is the SMILES notation for 2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-ethoxyacetamide?
The canonical SMILES for 2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-ethoxyacetamide is CCONC(=O)CSc1nc(Cl)cc(N2CCN(C(=O)c3ccc(OC)cc3)C(C)C2)n1.
What is the InChIKey of 2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-ethoxyacetamide?
The InChIKey is MECLVFPFXSTTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O4S/c1-4-31-25-19(28)13-32-21-23-17(22)11-18(24-21)26-9-10-27(14(2)12-26)20(29)15-5-7-16(30-3)8-6-15/h5-8,11,14H,4,9-10,12-13H2,1-3H3,(H,25,28).
What are the key properties of 2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-ethoxyacetamide?
2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-ethoxyacetamide has a molecular weight of 479.99 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-ethoxyacetamide is sourced from PubChem (CID 3971991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).