2-[3-[(4-bromophenyl)methyl-pyrimidin-2-ylamino]propyl]-1-[2-(1H-imidazol-5-yl)ethyl]guanidine

C20H25BrN8 — CID 54247865

IUPAC2-[3-[(4-bromophenyl)methyl-pyrimidin-2-ylamino]propyl]-1-[2-(1H-imidazol-5-yl)ethyl]guanidine
SMILESN/C(=N\CCCN(Cc1ccc(Br)cc1)c1ncccn1)NCCc1cnc[nH]1
InChIInChI=1S/C20H25BrN8/c21-17-5-3-16(4-6-17)14-29(20-26-8-1-9-27-20)12-2-10-24-19(22)25-11-7-18-13-23-15-28-18/h1,3-6,8-9,13,15H,2,7,10-12,14H2,(H,23,28)(H3,22,24,25)
InChIKeyQUORDSJPDDISQK-UHFFFAOYSA-N
MW457.38 g/mol
LogP2.51
Rot. Bonds10

About 2-[3-[(4-bromophenyl)methyl-pyrimidin-2-ylamino]propyl]-1-[2-(1H-imidazol-5-yl)ethyl]guanidine

2-[3-[(4-bromophenyl)methyl-pyrimidin-2-ylamino]propyl]-1-[2-(1H-imidazol-5-yl)ethyl]guanidine (PubChem CID 54247865) has the molecular formula C20H25BrN8 and a molecular weight of 457.38 g/mol. Its IUPAC name is 2-[3-[(4-bromophenyl)methyl-pyrimidin-2-ylamino]propyl]-1-[2-(1H-imidazol-5-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-[3-[(4-bromophenyl)methyl-pyrimidin-2-ylamino]propyl]-1-[2-(1H-imidazol-5-yl)ethyl]guanidine
PubChem CID54247865
Molecular FormulaC20H25BrN8
Molecular Weight457.38 g/mol
Exact Mass456.14
IUPAC Name2-[3-[(4-bromophenyl)methyl-pyrimidin-2-ylamino]propyl]-1-[2-(1H-imidazol-5-yl)ethyl]guanidine
SMILESN/C(=N\CCCN(Cc1ccc(Br)cc1)c1ncccn1)NCCc1cnc[nH]1
InChIInChI=1S/C20H25BrN8/c21-17-5-3-16(4-6-17)14-29(20-26-8-1-9-27-20)12-2-10-24-19(22)25-11-7-18-13-23-15-28-18/h1,3-6,8-9,13,15H,2,7,10-12,14H2,(H,23,28)(H3,22,24,25)
InChIKeyQUORDSJPDDISQK-UHFFFAOYSA-N
XLogP2.51
TPSA108.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.38
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(N-benzyl-4-fluoroanilino)ethyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine;trihydrochloride
CID 70352586
1-[2-(1H-imidazol-5-yl)ethyl]-2-[3-[methyl-(5-methyl-2-pyridinyl)amino]propyl]guanidine
CID 151722745
1,2-bis[3-(1H-imidazol-5-yl)propyl]guanidine
CID 13499378
1-[3-(1H-imidazol-5-yl)propyl]-2-[(4-iodophenyl)methyl]guanidine
CID 10045474
2-[3-(1H-imidazol-5-yl)propyl]-1-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]guanidine
CID 14601069
1-[3-(4-fluorophenyl)-3-pyridin-3-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine
CID 14660380
1-[3,3-bis(3-fluorophenyl)propyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine
CID 15014658
2-[4-(1H-imidazol-5-yl)butyl]-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 13499361
2-[3-(1H-imidazol-5-yl)propyl]-1-[3-[(5-methyl-2-pyridinyl)methylamino]propyl]guanidine
CID 57078596
2-[3-(3,4-dichlorophenyl)sulfanylpropyl]-1-[3-(1H-imidazol-5-yl)propyl]guanidine
CID 14244921
ethyl N-[2-[(4-chlorophenyl)methyl-pyridin-2-ylamino]ethyl]-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate
CID 70043602
5-bromo-N-[2-(1H-imidazol-5-yl)ethyl]pyridine-2-carboxamide
CID 23404169

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-bromophenyl)methyl-pyrimidin-2-ylamino]propyl]-1-[2-(1H-imidazol-5-yl)ethyl]guanidine?
The IUPAC name of 2-[3-[(4-bromophenyl)methyl-pyrimidin-2-ylamino]propyl]-1-[2-(1H-imidazol-5-yl)ethyl]guanidine (CID 54247865) is 2-[3-[(4-bromophenyl)methyl-pyrimidin-2-ylamino]propyl]-1-[2-(1H-imidazol-5-yl)ethyl]guanidine.
What is the SMILES notation for 2-[3-[(4-bromophenyl)methyl-pyrimidin-2-ylamino]propyl]-1-[2-(1H-imidazol-5-yl)ethyl]guanidine?
The canonical SMILES for 2-[3-[(4-bromophenyl)methyl-pyrimidin-2-ylamino]propyl]-1-[2-(1H-imidazol-5-yl)ethyl]guanidine is N/C(=N\CCCN(Cc1ccc(Br)cc1)c1ncccn1)NCCc1cnc[nH]1.
What is the InChIKey of 2-[3-[(4-bromophenyl)methyl-pyrimidin-2-ylamino]propyl]-1-[2-(1H-imidazol-5-yl)ethyl]guanidine?
The InChIKey is QUORDSJPDDISQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN8/c21-17-5-3-16(4-6-17)14-29(20-26-8-1-9-27-20)12-2-10-24-19(22)25-11-7-18-13-23-15-28-18/h1,3-6,8-9,13,15H,2,7,10-12,14H2,(H,23,28)(H3,22,24,25).
What are the key properties of 2-[3-[(4-bromophenyl)methyl-pyrimidin-2-ylamino]propyl]-1-[2-(1H-imidazol-5-yl)ethyl]guanidine?
2-[3-[(4-bromophenyl)methyl-pyrimidin-2-ylamino]propyl]-1-[2-(1H-imidazol-5-yl)ethyl]guanidine has a molecular weight of 457.38 g/mol, XLogP of 2.51, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-bromophenyl)methyl-pyrimidin-2-ylamino]propyl]-1-[2-(1H-imidazol-5-yl)ethyl]guanidine is sourced from PubChem (CID 54247865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).