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

C22H28ClN5O3S — CID 5099978

IUPAC2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CSc1nc(Cl)cc(N2CCN(C(=O)c3ccccc3)C(C)C2)n1
InChIInChI=1S/C22H28ClN5O3S/c1-16-14-27(10-11-28(16)21(30)17-7-4-3-5-8-17)19-13-18(23)25-22(26-19)32-15-20(29)24-9-6-12-31-2/h3-5,7-8,13,16H,6,9-12,14-15H2,1-2H3,(H,24,29)
InChIKeyURRMZHARPITKJA-UHFFFAOYSA-N
MW478.02 g/mol
LogP2.73
Rot. Bonds9

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

2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide (PubChem CID 5099978) has the molecular formula C22H28ClN5O3S and a molecular weight of 478.02 g/mol. Its IUPAC name is 2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
PubChem CID5099978
Molecular FormulaC22H28ClN5O3S
Molecular Weight478.02 g/mol
Exact Mass477.16
IUPAC Name2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CSc1nc(Cl)cc(N2CCN(C(=O)c3ccccc3)C(C)C2)n1
InChIInChI=1S/C22H28ClN5O3S/c1-16-14-27(10-11-28(16)21(30)17-7-4-3-5-8-17)19-13-18(23)25-22(26-19)32-15-20(29)24-9-6-12-31-2/h3-5,7-8,13,16H,6,9-12,14-15H2,1-2H3,(H,24,29)
InChIKeyURRMZHARPITKJA-UHFFFAOYSA-N
XLogP2.73
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.02
LogP ≤ 52.73
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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Related Compounds

2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 7249190
2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide
CID 3975757
2-[4-[(3S)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 7400274
2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 7400270
2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 3974107
2-[4-chloro-6-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3,3-diphenylpropyl)acetamide
CID 3643337
2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 3390586
2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 5201456
2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 3921450
2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide
CID 3339329
2-[4-chloro-6-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 5038259
4-[6-chloro-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-(3,4-dichlorophenyl)-2-methylpiperazine-1-carboxamide
CID 42761592

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide (CID 5099978) is 2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CSc1nc(Cl)cc(N2CCN(C(=O)c3ccccc3)C(C)C2)n1.
What is the InChIKey of 2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide?
The InChIKey is URRMZHARPITKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O3S/c1-16-14-27(10-11-28(16)21(30)17-7-4-3-5-8-17)19-13-18(23)25-22(26-19)32-15-20(29)24-9-6-12-31-2/h3-5,7-8,13,16H,6,9-12,14-15H2,1-2H3,(H,24,29).
What are the key properties of 2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide?
2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide has a molecular weight of 478.02 g/mol, XLogP of 2.73, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 5099978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).