2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]acetamide

C21H20N6O3 — CID 122308600

IUPAC2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]acetamide
SMILESCc1nc(NCCNC(=O)CN2C(=O)c3ccccc3C2=O)cc(-n2cccc2)n1
InChIInChI=1S/C21H20N6O3/c1-14-24-17(12-18(25-14)26-10-4-5-11-26)22-8-9-23-19(28)13-27-20(29)15-6-2-3-7-16(15)21(27)30/h2-7,10-12H,8-9,13H2,1H3,(H,23,28)(H,22,24,25)
InChIKeyDSWIVVKXNFBTHX-UHFFFAOYSA-N
MW404.43 g/mol
LogP1.40
Rot. Bonds7

About 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]acetamide

2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]acetamide (PubChem CID 122308600) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]acetamide
PubChem CID122308600
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]acetamide
SMILESCc1nc(NCCNC(=O)CN2C(=O)c3ccccc3C2=O)cc(-n2cccc2)n1
InChIInChI=1S/C21H20N6O3/c1-14-24-17(12-18(25-14)26-10-4-5-11-26)22-8-9-23-19(28)13-27-20(29)15-6-2-3-7-16(15)21(27)30/h2-7,10-12H,8-9,13H2,1H3,(H,23,28)(H,22,24,25)
InChIKeyDSWIVVKXNFBTHX-UHFFFAOYSA-N
XLogP1.40
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl(methylsulfonyl)amino]-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]acetamide
CID 122308622
1-(2-ethylphenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122308482
2-methyl-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 122308603
1-(4-tert-butylphenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122308789
N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]cyclobutanecarboxamide
CID 122308607
2-(1,3-dioxoisoindol-2-yl)-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]acetamide
CID 122327950
2-(1,3-dioxoisoindol-2-yl)-N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]acetamide
CID 122291598
3-cyano-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122308613
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide
CID 122289934
(2R)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]-5-oxopyrrolidine-2-carboxamide
CID 97040806
N-(2-acetamidoethyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 110756132
5-methyl-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]-1,2-oxazole-4-carboxamide
CID 122308636

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]acetamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]acetamide (CID 122308600) is 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]acetamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]acetamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]acetamide is Cc1nc(NCCNC(=O)CN2C(=O)c3ccccc3C2=O)cc(-n2cccc2)n1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]acetamide?
The InChIKey is DSWIVVKXNFBTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-14-24-17(12-18(25-14)26-10-4-5-11-26)22-8-9-23-19(28)13-27-20(29)15-6-2-3-7-16(15)21(27)30/h2-7,10-12H,8-9,13H2,1H3,(H,23,28)(H,22,24,25).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]acetamide?
2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]acetamide has a molecular weight of 404.43 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]acetamide is sourced from PubChem (CID 122308600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).