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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Related Compounds

1-(5-bromo-2-pyridinyl)-3-[(4-methoxyphenyl)methyl]urea
CID 108868273
1-(5-bromo-2-pyridinyl)-3-[(4-fluorophenyl)methyl]urea
CID 108867750
4-amino-N-(5-bromo-2-pyridinyl)-3-methoxybutanamide
CID 103154268
3-(5-bromo-2-pyridinyl)-1H-imidazole-2-thione
CID 10515215
1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-3-(2,2-dimethoxyethyl)urea
CID 137407284
methyl 4-[(5-bromo-2-pyridinyl)amino]-3,3-dimethyl-4-oxobutanoate
CID 90009998
N-(5-bromo-2-pyridinyl)-2-methylpropanamide
CID 14988412
1-(5-bromo-2-pyridinyl)-3-prop-1-en-2-ylurea
CID 108910477
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-(2-methylpropylcarbamoyl)acetamide
CID 37407100
1-(5-bromo-2-pyridinyl)-3-(furan-2-yl)urea
CID 108868656
1-(5-bromo-2-pyridinyl)-3-[1-(4-hydroxyphenoxy)ethyl]urea
CID 108871265
4-[(5-bromo-2-pyridinyl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103498673

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).