1-[3-[(5-bromo-2-pyridinyl)-[(3,4-dichlorophenyl)methyl]amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]urea

C22H25BrCl2N6O — CID 5311371

IUPAC1-[3-[(5-bromo-2-pyridinyl)-[(3,4-dichlorophenyl)methyl]amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]urea
SMILESO=C(NCCCc1cnc[nH]1)NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1
InChIInChI=1S/C22H25BrCl2N6O/c23-17-5-7-21(29-12-17)31(14-16-4-6-19(24)20(25)11-16)10-2-9-28-22(32)27-8-1-3-18-13-26-15-30-18/h4-7,11-13,15H,1-3,8-10,14H2,(H,26,30)(H2,27,28,32)
InChIKeyQJDXAQZNKZDALD-UHFFFAOYSA-N
MW540.29 g/mol
LogP5.20
Rot. Bonds11

About 1-[3-[(5-bromo-2-pyridinyl)-[(3,4-dichlorophenyl)methyl]amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]urea

1-[3-[(5-bromo-2-pyridinyl)-[(3,4-dichlorophenyl)methyl]amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]urea (PubChem CID 5311371) has the molecular formula C22H25BrCl2N6O and a molecular weight of 540.29 g/mol. Its IUPAC name is 1-[3-[(5-bromo-2-pyridinyl)-[(3,4-dichlorophenyl)methyl]amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]urea.

Molecular Properties

Compound Name1-[3-[(5-bromo-2-pyridinyl)-[(3,4-dichlorophenyl)methyl]amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]urea
PubChem CID5311371
Molecular FormulaC22H25BrCl2N6O
Molecular Weight540.29 g/mol
Exact Mass538.07
IUPAC Name1-[3-[(5-bromo-2-pyridinyl)-[(3,4-dichlorophenyl)methyl]amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]urea
SMILESO=C(NCCCc1cnc[nH]1)NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1
InChIInChI=1S/C22H25BrCl2N6O/c23-17-5-7-21(29-12-17)31(14-16-4-6-19(24)20(25)11-16)10-2-9-28-22(32)27-8-1-3-18-13-26-15-30-18/h4-7,11-13,15H,1-3,8-10,14H2,(H,26,30)(H2,27,28,32)
InChIKeyQJDXAQZNKZDALD-UHFFFAOYSA-N
XLogP5.20
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.29
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-bromo-2-pyridinyl)-[(3,4-dichlorophenyl)methyl]amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]urea?
The IUPAC name of 1-[3-[(5-bromo-2-pyridinyl)-[(3,4-dichlorophenyl)methyl]amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]urea (CID 5311371) is 1-[3-[(5-bromo-2-pyridinyl)-[(3,4-dichlorophenyl)methyl]amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]urea.
What is the SMILES notation for 1-[3-[(5-bromo-2-pyridinyl)-[(3,4-dichlorophenyl)methyl]amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]urea?
The canonical SMILES for 1-[3-[(5-bromo-2-pyridinyl)-[(3,4-dichlorophenyl)methyl]amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]urea is O=C(NCCCc1cnc[nH]1)NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1.
What is the InChIKey of 1-[3-[(5-bromo-2-pyridinyl)-[(3,4-dichlorophenyl)methyl]amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]urea?
The InChIKey is QJDXAQZNKZDALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrCl2N6O/c23-17-5-7-21(29-12-17)31(14-16-4-6-19(24)20(25)11-16)10-2-9-28-22(32)27-8-1-3-18-13-26-15-30-18/h4-7,11-13,15H,1-3,8-10,14H2,(H,26,30)(H2,27,28,32).
What are the key properties of 1-[3-[(5-bromo-2-pyridinyl)-[(3,4-dichlorophenyl)methyl]amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]urea?
1-[3-[(5-bromo-2-pyridinyl)-[(3,4-dichlorophenyl)methyl]amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]urea has a molecular weight of 540.29 g/mol, XLogP of 5.20, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-bromo-2-pyridinyl)-[(3,4-dichlorophenyl)methyl]amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]urea is sourced from PubChem (CID 5311371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).