3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide

C17H16BrN5O3 — CID 55721827

IUPAC3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide
SMILESO=C(CCN1C(=O)c2ccc(Br)cc2C1=O)NCCNc1ncccn1
InChIInChI=1S/C17H16BrN5O3/c18-11-2-3-12-13(10-11)16(26)23(15(12)25)9-4-14(24)19-7-8-22-17-20-5-1-6-21-17/h1-3,5-6,10H,4,7-9H2,(H,19,24)(H,20,21,22)
InChIKeyFSLKDLDRTWAGSO-UHFFFAOYSA-N
MW418.25 g/mol
LogP1.45
Rot. Bonds7

About 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide

3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide (PubChem CID 55721827) has the molecular formula C17H16BrN5O3 and a molecular weight of 418.25 g/mol. Its IUPAC name is 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide.

Molecular Properties

Compound Name3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide
PubChem CID55721827
Molecular FormulaC17H16BrN5O3
Molecular Weight418.25 g/mol
Exact Mass417.04
IUPAC Name3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide
SMILESO=C(CCN1C(=O)c2ccc(Br)cc2C1=O)NCCNc1ncccn1
InChIInChI=1S/C17H16BrN5O3/c18-11-2-3-12-13(10-11)16(26)23(15(12)25)9-4-14(24)19-7-8-22-17-20-5-1-6-21-17/h1-3,5-6,10H,4,7-9H2,(H,19,24)(H,20,21,22)
InChIKeyFSLKDLDRTWAGSO-UHFFFAOYSA-N
XLogP1.45
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide
CID 30426434
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(ethylamino)ethyl]butanamide
CID 119509332
N-[3-[benzyl(methyl)amino]propyl]-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide
CID 41306817
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]propanamide
CID 30433144
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-(methylamino)propyl]butanamide
CID 119434052
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 27666419
tert-butyl N-[3-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylamino]-3-oxopropyl]carbamate
CID 108919110
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-thiophen-2-ylethyl)butanamide
CID 27770336
tert-butyl N-[2-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylamino]-2-oxoethyl]carbamate
CID 108916233
N-[2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-3-methoxypropanamide
CID 108542690
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]butanamide
CID 108934852
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-piperidin-1-ylethyl)butanamide
CID 55723940

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide?
The IUPAC name of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide (CID 55721827) is 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide.
What is the SMILES notation for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide?
The canonical SMILES for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide is O=C(CCN1C(=O)c2ccc(Br)cc2C1=O)NCCNc1ncccn1.
What is the InChIKey of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide?
The InChIKey is FSLKDLDRTWAGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5O3/c18-11-2-3-12-13(10-11)16(26)23(15(12)25)9-4-14(24)19-7-8-22-17-20-5-1-6-21-17/h1-3,5-6,10H,4,7-9H2,(H,19,24)(H,20,21,22).
What are the key properties of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide?
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide has a molecular weight of 418.25 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide is sourced from PubChem (CID 55721827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).