1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(5-methyl-2-pyridinyl)urea

C18H17BrN4O3 — CID 108890031

IUPAC1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(5-methyl-2-pyridinyl)urea
SMILESCc1ccc(NC(=O)NCCCN2C(=O)c3ccc(Br)cc3C2=O)nc1
InChIInChI=1S/C18H17BrN4O3/c1-11-3-6-15(21-10-11)22-18(26)20-7-2-8-23-16(24)13-5-4-12(19)9-14(13)17(23)25/h3-6,9-10H,2,7-8H2,1H3,(H2,20,21,22,26)
InChIKeyGSTWHUHEFGQVNT-UHFFFAOYSA-N
MW417.26 g/mol
LogP2.96
Rot. Bonds5

About 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(5-methyl-2-pyridinyl)urea

1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(5-methyl-2-pyridinyl)urea (PubChem CID 108890031) has the molecular formula C18H17BrN4O3 and a molecular weight of 417.26 g/mol. Its IUPAC name is 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(5-methyl-2-pyridinyl)urea.

Molecular Properties

Compound Name1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(5-methyl-2-pyridinyl)urea
PubChem CID108890031
Molecular FormulaC18H17BrN4O3
Molecular Weight417.26 g/mol
Exact Mass416.05
IUPAC Name1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(5-methyl-2-pyridinyl)urea
SMILESCc1ccc(NC(=O)NCCCN2C(=O)c3ccc(Br)cc3C2=O)nc1
InChIInChI=1S/C18H17BrN4O3/c1-11-3-6-15(21-10-11)22-18(26)20-7-2-8-23-16(24)13-5-4-12(19)9-14(13)17(23)25/h3-6,9-10H,2,7-8H2,1H3,(H2,20,21,22,26)
InChIKeyGSTWHUHEFGQVNT-UHFFFAOYSA-N
XLogP2.96
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[3-(dimethylamino)propyl]urea
CID 108889864
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(4,5-dimethyl-1,3-thiazol-2-yl)urea
CID 108889918
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[(3-methylphenyl)methyl]urea
CID 108890011
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(2-methylpropyl)urea
CID 108889727
methyl 2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]benzoate
CID 108889777
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(2-tert-butylphenyl)urea
CID 108889921
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-butan-2-ylurea
CID 108889731
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[3-(diethylamino)propyl]urea
CID 108889863
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[[4-(hydroxymethyl)phenyl]methyl]urea
CID 108890008
2-[4-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]phenyl]acetic acid
CID 108889840
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 108889995
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(3-butoxypropyl)urea
CID 108889738

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(5-methyl-2-pyridinyl)urea?
The IUPAC name of 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(5-methyl-2-pyridinyl)urea (CID 108890031) is 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(5-methyl-2-pyridinyl)urea.
What is the SMILES notation for 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(5-methyl-2-pyridinyl)urea?
The canonical SMILES for 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(5-methyl-2-pyridinyl)urea is Cc1ccc(NC(=O)NCCCN2C(=O)c3ccc(Br)cc3C2=O)nc1.
What is the InChIKey of 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(5-methyl-2-pyridinyl)urea?
The InChIKey is GSTWHUHEFGQVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O3/c1-11-3-6-15(21-10-11)22-18(26)20-7-2-8-23-16(24)13-5-4-12(19)9-14(13)17(23)25/h3-6,9-10H,2,7-8H2,1H3,(H2,20,21,22,26).
What are the key properties of 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(5-methyl-2-pyridinyl)urea?
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(5-methyl-2-pyridinyl)urea has a molecular weight of 417.26 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(5-methyl-2-pyridinyl)urea is sourced from PubChem (CID 108890031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).