N-(1H-indol-3-ylmethylideneamino)-2-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)oxyacetamide

C20H22N6O2 — CID 3296388

IUPACN-(1H-indol-3-ylmethylideneamino)-2-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)oxyacetamide
SMILESCc1cc(OCC(=O)NN=Cc2c[nH]c3ccccc23)nc(N2CCCC2)n1
InChIInChI=1S/C20H22N6O2/c1-14-10-19(24-20(23-14)26-8-4-5-9-26)28-13-18(27)25-22-12-15-11-21-17-7-3-2-6-16(15)17/h2-3,6-7,10-12,21H,4-5,8-9,13H2,1H3,(H,25,27)
InChIKeyJJBNMBZHKIORDS-UHFFFAOYSA-N
MW378.44 g/mol
LogP2.40
Rot. Bonds6

About N-(1H-indol-3-ylmethylideneamino)-2-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)oxyacetamide

N-(1H-indol-3-ylmethylideneamino)-2-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)oxyacetamide (PubChem CID 3296388) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is N-(1H-indol-3-ylmethylideneamino)-2-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)oxyacetamide.

Molecular Properties

Compound NameN-(1H-indol-3-ylmethylideneamino)-2-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)oxyacetamide
PubChem CID3296388
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC NameN-(1H-indol-3-ylmethylideneamino)-2-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)oxyacetamide
SMILESCc1cc(OCC(=O)NN=Cc2c[nH]c3ccccc23)nc(N2CCCC2)n1
InChIInChI=1S/C20H22N6O2/c1-14-10-19(24-20(23-14)26-8-4-5-9-26)28-13-18(27)25-22-12-15-11-21-17-7-3-2-6-16(15)17/h2-3,6-7,10-12,21H,4-5,8-9,13H2,1H3,(H,25,27)
InChIKeyJJBNMBZHKIORDS-UHFFFAOYSA-N
XLogP2.40
TPSA95.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1H-indol-3-ylmethylideneamino]-2-(2-methylquinolin-4-yl)oxyacetamide
CID 136700927
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)oxyacetamide
CID 135606981
2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(2-bromo-3-phenylprop-2-enylidene)amino]acetamide
CID 3341179
2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 5058017
2-(4-amino-2,6-dimethylphenoxy)-N-(1H-indol-3-ylmethylideneamino)acetamide
CID 137146824
2-(4-chloro-2,6-dimethylphenoxy)-N-(1H-indol-3-ylmethylideneamino)acetamide
CID 154063383
N-[(E)-1H-indol-3-ylmethylideneamino]-2-naphthalen-2-yloxyacetamide
CID 135642435
2-(2-bromo-4-methylphenoxy)-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide
CID 135582305
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)oxyacetamide
CID 4103485
2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide
CID 135685347
2-(4-chlorophenoxy)-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide
CID 135578464
2-(2,6-dimethyl-4-pyridin-3-ylphenoxy)-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide
CID 136501552

Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-3-ylmethylideneamino)-2-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)oxyacetamide?
The IUPAC name of N-(1H-indol-3-ylmethylideneamino)-2-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)oxyacetamide (CID 3296388) is N-(1H-indol-3-ylmethylideneamino)-2-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)oxyacetamide.
What is the SMILES notation for N-(1H-indol-3-ylmethylideneamino)-2-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)oxyacetamide?
The canonical SMILES for N-(1H-indol-3-ylmethylideneamino)-2-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)oxyacetamide is Cc1cc(OCC(=O)NN=Cc2c[nH]c3ccccc23)nc(N2CCCC2)n1.
What is the InChIKey of N-(1H-indol-3-ylmethylideneamino)-2-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)oxyacetamide?
The InChIKey is JJBNMBZHKIORDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-14-10-19(24-20(23-14)26-8-4-5-9-26)28-13-18(27)25-22-12-15-11-21-17-7-3-2-6-16(15)17/h2-3,6-7,10-12,21H,4-5,8-9,13H2,1H3,(H,25,27).
What are the key properties of N-(1H-indol-3-ylmethylideneamino)-2-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)oxyacetamide?
N-(1H-indol-3-ylmethylideneamino)-2-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)oxyacetamide has a molecular weight of 378.44 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indol-3-ylmethylideneamino)-2-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)oxyacetamide is sourced from PubChem (CID 3296388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).