2-(1,3-benzodioxol-5-yl)-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]acetamide

C20H25N5O3 — CID 122293902

IUPAC2-(1,3-benzodioxol-5-yl)-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]acetamide
SMILESCc1nc(NCCNC(=O)Cc2ccc3c(c2)OCO3)cc(N2CCCC2)n1
InChIInChI=1S/C20H25N5O3/c1-14-23-18(12-19(24-14)25-8-2-3-9-25)21-6-7-22-20(26)11-15-4-5-16-17(10-15)28-13-27-16/h4-5,10,12H,2-3,6-9,11,13H2,1H3,(H,22,26)(H,21,23,24)
InChIKeyKPRNMESVZJOHRF-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.88
Rot. Bonds7

About 2-(1,3-benzodioxol-5-yl)-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]acetamide

2-(1,3-benzodioxol-5-yl)-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]acetamide (PubChem CID 122293902) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]acetamide
PubChem CID122293902
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]acetamide
SMILESCc1nc(NCCNC(=O)Cc2ccc3c(c2)OCO3)cc(N2CCCC2)n1
InChIInChI=1S/C20H25N5O3/c1-14-23-18(12-19(24-14)25-8-2-3-9-25)21-6-7-22-20(26)11-15-4-5-16-17(10-15)28-13-27-16/h4-5,10,12H,2-3,6-9,11,13H2,1H3,(H,22,26)(H,21,23,24)
InChIKeyKPRNMESVZJOHRF-UHFFFAOYSA-N
XLogP1.88
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]acetamide
CID 122294929
1-(1,3-benzodioxol-5-yl)-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 121074987
N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]propanamide
CID 121074644
1-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113193555
2,5-dimethyl-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]furan-3-carboxamide
CID 122293871
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide
CID 122294107
2-(1,3-benzodioxol-5-yloxy)-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]acetamide
CID 90492281
4-chloro-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 56698960
N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]-2-phenoxyacetamide
CID 122326280
3-cyclopentyl-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]propanamide
CID 122293845
2-(1,3-benzodioxol-5-yl)-N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]acetamide
CID 122352849
N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]cyclohexanecarboxamide
CID 50947846

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]acetamide (CID 122293902) is 2-(1,3-benzodioxol-5-yl)-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]acetamide is Cc1nc(NCCNC(=O)Cc2ccc3c(c2)OCO3)cc(N2CCCC2)n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]acetamide?
The InChIKey is KPRNMESVZJOHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-14-23-18(12-19(24-14)25-8-2-3-9-25)21-6-7-22-20(26)11-15-4-5-16-17(10-15)28-13-27-16/h4-5,10,12H,2-3,6-9,11,13H2,1H3,(H,22,26)(H,21,23,24).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]acetamide?
2-(1,3-benzodioxol-5-yl)-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]acetamide has a molecular weight of 383.45 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]acetamide is sourced from PubChem (CID 122293902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).