1-(5-bromo-2-pyridinyl)-3-(2,2-dimethoxyethyl)urea;3-(5-bromo-2-pyridinyl)-1H-imidazol-2-one

C18H20Br2N6O4 — CID 158431012

IUPAC1-(5-bromo-2-pyridinyl)-3-(2,2-dimethoxyethyl)urea;3-(5-bromo-2-pyridinyl)-1H-imidazol-2-one
SMILESCOC(CNC(=O)Nc1ccc(Br)cn1)OC.O=c1[nH]ccn1-c1ccc(Br)cn1
InChIInChI=1S/C10H14BrN3O3.C8H6BrN3O/c1-16-9(17-2)6-13-10(15)14-8-4-3-7(11)5-12-8;9-6-1-2-7(11-5-6)12-4-3-10-8(12)13/h3-5,9H,6H2,1-2H3,(H2,12,13,14,15);1-5H,(H,10,13)
InChIKeyHBQQVIDBBINJTR-UHFFFAOYSA-N
MW544.20 g/mol
LogP2.91
Rot. Bonds6

About 1-(5-bromo-2-pyridinyl)-3-(2,2-dimethoxyethyl)urea;3-(5-bromo-2-pyridinyl)-1H-imidazol-2-one

1-(5-bromo-2-pyridinyl)-3-(2,2-dimethoxyethyl)urea;3-(5-bromo-2-pyridinyl)-1H-imidazol-2-one (PubChem CID 158431012) has the molecular formula C18H20Br2N6O4 and a molecular weight of 544.20 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-(2,2-dimethoxyethyl)urea;3-(5-bromo-2-pyridinyl)-1H-imidazol-2-one.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-(2,2-dimethoxyethyl)urea;3-(5-bromo-2-pyridinyl)-1H-imidazol-2-one
PubChem CID158431012
Molecular FormulaC18H20Br2N6O4
Molecular Weight544.20 g/mol
Exact Mass541.99
IUPAC Name1-(5-bromo-2-pyridinyl)-3-(2,2-dimethoxyethyl)urea;3-(5-bromo-2-pyridinyl)-1H-imidazol-2-one
SMILESCOC(CNC(=O)Nc1ccc(Br)cn1)OC.O=c1[nH]ccn1-c1ccc(Br)cn1
InChIInChI=1S/C10H14BrN3O3.C8H6BrN3O/c1-16-9(17-2)6-13-10(15)14-8-4-3-7(11)5-12-8;9-6-1-2-7(11-5-6)12-4-3-10-8(12)13/h3-5,9H,6H2,1-2H3,(H2,12,13,14,15);1-5H,(H,10,13)
InChIKeyHBQQVIDBBINJTR-UHFFFAOYSA-N
XLogP2.91
TPSA123.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.20
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-3-(2,2-dimethoxyethyl)urea;3-(5-bromo-2-pyridinyl)-1H-imidazol-2-one?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-(2,2-dimethoxyethyl)urea;3-(5-bromo-2-pyridinyl)-1H-imidazol-2-one (CID 158431012) is 1-(5-bromo-2-pyridinyl)-3-(2,2-dimethoxyethyl)urea;3-(5-bromo-2-pyridinyl)-1H-imidazol-2-one.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-(2,2-dimethoxyethyl)urea;3-(5-bromo-2-pyridinyl)-1H-imidazol-2-one?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-(2,2-dimethoxyethyl)urea;3-(5-bromo-2-pyridinyl)-1H-imidazol-2-one is COC(CNC(=O)Nc1ccc(Br)cn1)OC.O=c1[nH]ccn1-c1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-(2,2-dimethoxyethyl)urea;3-(5-bromo-2-pyridinyl)-1H-imidazol-2-one?
The InChIKey is HBQQVIDBBINJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O3.C8H6BrN3O/c1-16-9(17-2)6-13-10(15)14-8-4-3-7(11)5-12-8;9-6-1-2-7(11-5-6)12-4-3-10-8(12)13/h3-5,9H,6H2,1-2H3,(H2,12,13,14,15);1-5H,(H,10,13).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-(2,2-dimethoxyethyl)urea;3-(5-bromo-2-pyridinyl)-1H-imidazol-2-one?
1-(5-bromo-2-pyridinyl)-3-(2,2-dimethoxyethyl)urea;3-(5-bromo-2-pyridinyl)-1H-imidazol-2-one has a molecular weight of 544.20 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-(2,2-dimethoxyethyl)urea;3-(5-bromo-2-pyridinyl)-1H-imidazol-2-one is sourced from PubChem (CID 158431012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).