2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanyl-N-(2-methoxyethyl)acetamide

C13H19ClN4O2S — CID 3506472

IUPAC2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanyl-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CSc1nc(Cl)cc(N2CCCC2)n1
InChIInChI=1S/C13H19ClN4O2S/c1-20-7-4-15-12(19)9-21-13-16-10(14)8-11(17-13)18-5-2-3-6-18/h8H,2-7,9H2,1H3,(H,15,19)
InChIKeyWABMFXVORJKTJH-UHFFFAOYSA-N
MW330.84 g/mol
LogP1.58
Rot. Bonds7

About 2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanyl-N-(2-methoxyethyl)acetamide

2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanyl-N-(2-methoxyethyl)acetamide (PubChem CID 3506472) has the molecular formula C13H19ClN4O2S and a molecular weight of 330.84 g/mol. Its IUPAC name is 2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanyl-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanyl-N-(2-methoxyethyl)acetamide
PubChem CID3506472
Molecular FormulaC13H19ClN4O2S
Molecular Weight330.84 g/mol
Exact Mass330.09
IUPAC Name2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanyl-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CSc1nc(Cl)cc(N2CCCC2)n1
InChIInChI=1S/C13H19ClN4O2S/c1-20-7-4-15-12(19)9-21-13-16-10(14)8-11(17-13)18-5-2-3-6-18/h8H,2-7,9H2,1H3,(H,15,19)
InChIKeyWABMFXVORJKTJH-UHFFFAOYSA-N
XLogP1.58
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanyl-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanyl-N-(2-methoxyethyl)acetamide (CID 3506472) is 2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanyl-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanyl-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanyl-N-(2-methoxyethyl)acetamide is COCCNC(=O)CSc1nc(Cl)cc(N2CCCC2)n1.
What is the InChIKey of 2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanyl-N-(2-methoxyethyl)acetamide?
The InChIKey is WABMFXVORJKTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O2S/c1-20-7-4-15-12(19)9-21-13-16-10(14)8-11(17-13)18-5-2-3-6-18/h8H,2-7,9H2,1H3,(H,15,19).
What are the key properties of 2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanyl-N-(2-methoxyethyl)acetamide?
2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanyl-N-(2-methoxyethyl)acetamide has a molecular weight of 330.84 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanyl-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 3506472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).