3-[[4-(3-bromo-5-carbamimidoylphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-2-yl]oxy]-N,N-dimethylbenzamide

C22H20BrN7O4 — CID 22103277

IUPAC3-[[4-(3-bromo-5-carbamimidoylphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-2-yl]oxy]-N,N-dimethylbenzamide
SMILES[H]/N=C(\N)c1cc(Br)cc(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)nc3c2NC(=O)CN3)c1
InChIInChI=1S/C22H20BrN7O4/c1-30(2)21(32)11-4-3-5-14(7-11)34-22-28-19-17(27-16(31)10-26-19)20(29-22)33-15-8-12(18(24)25)6-13(23)9-15/h3-9H,10H2,1-2H3,(H3,24,25)(H,27,31)(H,26,28,29)
InChIKeyZHWVQMVVERSPAJ-UHFFFAOYSA-N
MW526.35 g/mol
LogP3.17
Rot. Bonds6

About 3-[[4-(3-bromo-5-carbamimidoylphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-2-yl]oxy]-N,N-dimethylbenzamide

3-[[4-(3-bromo-5-carbamimidoylphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-2-yl]oxy]-N,N-dimethylbenzamide (PubChem CID 22103277) has the molecular formula C22H20BrN7O4 and a molecular weight of 526.35 g/mol. Its IUPAC name is 3-[[4-(3-bromo-5-carbamimidoylphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-2-yl]oxy]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[4-(3-bromo-5-carbamimidoylphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-2-yl]oxy]-N,N-dimethylbenzamide
PubChem CID22103277
Molecular FormulaC22H20BrN7O4
Molecular Weight526.35 g/mol
Exact Mass525.08
IUPAC Name3-[[4-(3-bromo-5-carbamimidoylphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-2-yl]oxy]-N,N-dimethylbenzamide
SMILES[H]/N=C(\N)c1cc(Br)cc(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)nc3c2NC(=O)CN3)c1
InChIInChI=1S/C22H20BrN7O4/c1-30(2)21(32)11-4-3-5-14(7-11)34-22-28-19-17(27-16(31)10-26-19)20(29-22)33-15-8-12(18(24)25)6-13(23)9-15/h3-9H,10H2,1-2H3,(H3,24,25)(H,27,31)(H,26,28,29)
InChIKeyZHWVQMVVERSPAJ-UHFFFAOYSA-N
XLogP3.17
TPSA155.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.35
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[[4-(3-bromo-5-carbamimidoylphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-2-yl]oxy]-N,N-dimethylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-bromo-5-carbamimidoylphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-2-yl]oxy]-N,N-dimethylbenzamide?
The IUPAC name of 3-[[4-(3-bromo-5-carbamimidoylphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-2-yl]oxy]-N,N-dimethylbenzamide (CID 22103277) is 3-[[4-(3-bromo-5-carbamimidoylphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-2-yl]oxy]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[4-(3-bromo-5-carbamimidoylphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-2-yl]oxy]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[4-(3-bromo-5-carbamimidoylphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-2-yl]oxy]-N,N-dimethylbenzamide is [H]/N=C(\N)c1cc(Br)cc(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)nc3c2NC(=O)CN3)c1.
What is the InChIKey of 3-[[4-(3-bromo-5-carbamimidoylphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-2-yl]oxy]-N,N-dimethylbenzamide?
The InChIKey is ZHWVQMVVERSPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN7O4/c1-30(2)21(32)11-4-3-5-14(7-11)34-22-28-19-17(27-16(31)10-26-19)20(29-22)33-15-8-12(18(24)25)6-13(23)9-15/h3-9H,10H2,1-2H3,(H3,24,25)(H,27,31)(H,26,28,29).
What are the key properties of 3-[[4-(3-bromo-5-carbamimidoylphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-2-yl]oxy]-N,N-dimethylbenzamide?
3-[[4-(3-bromo-5-carbamimidoylphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-2-yl]oxy]-N,N-dimethylbenzamide has a molecular weight of 526.35 g/mol, XLogP of 3.17, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-bromo-5-carbamimidoylphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-2-yl]oxy]-N,N-dimethylbenzamide is sourced from PubChem (CID 22103277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).