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

C20H25N5O3 — CID 122294929

IUPAC2-(1,3-benzodioxol-5-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]acetamide
SMILESCc1cc(N2CCCC2)nc(NCCNC(=O)Cc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C20H25N5O3/c1-14-10-18(25-8-2-3-9-25)24-20(23-14)22-7-6-21-19(26)12-15-4-5-16-17(11-15)28-13-27-16/h4-5,10-11H,2-3,6-9,12-13H2,1H3,(H,21,26)(H,22,23,24)
InChIKeyYZQRDGMYZYVHBH-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.88
Rot. Bonds7

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

2-(1,3-benzodioxol-5-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]acetamide (PubChem CID 122294929) 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-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]acetamide
PubChem CID122294929
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]acetamide
SMILESCc1cc(N2CCCC2)nc(NCCNC(=O)Cc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C20H25N5O3/c1-14-10-18(25-8-2-3-9-25)24-20(23-14)22-7-6-21-19(26)12-15-4-5-16-17(11-15)28-13-27-16/h4-5,10-11H,2-3,6-9,12-13H2,1H3,(H,21,26)(H,22,23,24)
InChIKeyYZQRDGMYZYVHBH-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-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]acetamide
CID 122293902
N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 122294987
1-(1,3-benzodioxol-5-yl)-3-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]urea
CID 121075692
N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-5-nitrofuran-2-carboxamide
CID 122294849
N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]butanamide
CID 56700364
N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]-1,2-oxazole-5-carboxamide
CID 122294344
2-(1,3-benzodioxol-5-yl)-N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]acetamide
CID 122352849
2-ethyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]butanamide
CID 121075133
4-acetyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 122295005
2,4-difluoro-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 121075195
1-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]triazole-4-carboxamide
CID 122294919
N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]naphthalene-1-carboxamide
CID 121075164

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]acetamide (CID 122294929) is 2-(1,3-benzodioxol-5-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]acetamide is Cc1cc(N2CCCC2)nc(NCCNC(=O)Cc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]acetamide?
The InChIKey is YZQRDGMYZYVHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-14-10-18(25-8-2-3-9-25)24-20(23-14)22-7-6-21-19(26)12-15-4-5-16-17(11-15)28-13-27-16/h4-5,10-11H,2-3,6-9,12-13H2,1H3,(H,21,26)(H,22,23,24).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]acetamide?
2-(1,3-benzodioxol-5-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-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-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]acetamide is sourced from PubChem (CID 122294929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).