2-amino-4-(1-amino-3-propan-2-yliminoprop-1-en-2-yl)-4-(3-bromo-4-fluorophenyl)-1H-imidazol-5-one

C15H17BrFN5O — CID 173499624

IUPAC2-amino-4-(1-amino-3-propan-2-yliminoprop-1-en-2-yl)-4-(3-bromo-4-fluorophenyl)-1H-imidazol-5-one
SMILESCC(C)/N=C/C(=CN)C1(c2ccc(F)c(Br)c2)N=C(N)NC1=O
InChIInChI=1S/C15H17BrFN5O/c1-8(2)20-7-10(6-18)15(13(23)21-14(19)22-15)9-3-4-12(17)11(16)5-9/h3-8H,18H2,1-2H3,(H3,19,21,22,23)/b10-6?,20-7+
InChIKeyAICKZSOFCVEQRZ-GRVONTEESA-N
MW382.24 g/mol
LogP1.55
Rot. Bonds4

About 2-amino-4-(1-amino-3-propan-2-yliminoprop-1-en-2-yl)-4-(3-bromo-4-fluorophenyl)-1H-imidazol-5-one

2-amino-4-(1-amino-3-propan-2-yliminoprop-1-en-2-yl)-4-(3-bromo-4-fluorophenyl)-1H-imidazol-5-one (PubChem CID 173499624) has the molecular formula C15H17BrFN5O and a molecular weight of 382.24 g/mol. Its IUPAC name is 2-amino-4-(1-amino-3-propan-2-yliminoprop-1-en-2-yl)-4-(3-bromo-4-fluorophenyl)-1H-imidazol-5-one.

Molecular Properties

Compound Name2-amino-4-(1-amino-3-propan-2-yliminoprop-1-en-2-yl)-4-(3-bromo-4-fluorophenyl)-1H-imidazol-5-one
PubChem CID173499624
Molecular FormulaC15H17BrFN5O
Molecular Weight382.24 g/mol
Exact Mass381.06
IUPAC Name2-amino-4-(1-amino-3-propan-2-yliminoprop-1-en-2-yl)-4-(3-bromo-4-fluorophenyl)-1H-imidazol-5-one
SMILESCC(C)/N=C/C(=CN)C1(c2ccc(F)c(Br)c2)N=C(N)NC1=O
InChIInChI=1S/C15H17BrFN5O/c1-8(2)20-7-10(6-18)15(13(23)21-14(19)22-15)9-3-4-12(17)11(16)5-9/h3-8H,18H2,1-2H3,(H3,19,21,22,23)/b10-6?,20-7+
InChIKeyAICKZSOFCVEQRZ-GRVONTEESA-N
XLogP1.55
TPSA105.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.24
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1-amino-3-propan-2-yliminoprop-1-en-2-yl)-4-(3-bromo-4-fluorophenyl)-1H-imidazol-5-one?
The IUPAC name of 2-amino-4-(1-amino-3-propan-2-yliminoprop-1-en-2-yl)-4-(3-bromo-4-fluorophenyl)-1H-imidazol-5-one (CID 173499624) is 2-amino-4-(1-amino-3-propan-2-yliminoprop-1-en-2-yl)-4-(3-bromo-4-fluorophenyl)-1H-imidazol-5-one.
What is the SMILES notation for 2-amino-4-(1-amino-3-propan-2-yliminoprop-1-en-2-yl)-4-(3-bromo-4-fluorophenyl)-1H-imidazol-5-one?
The canonical SMILES for 2-amino-4-(1-amino-3-propan-2-yliminoprop-1-en-2-yl)-4-(3-bromo-4-fluorophenyl)-1H-imidazol-5-one is CC(C)/N=C/C(=CN)C1(c2ccc(F)c(Br)c2)N=C(N)NC1=O.
What is the InChIKey of 2-amino-4-(1-amino-3-propan-2-yliminoprop-1-en-2-yl)-4-(3-bromo-4-fluorophenyl)-1H-imidazol-5-one?
The InChIKey is AICKZSOFCVEQRZ-GRVONTEESA-N. The full InChI is InChI=1S/C15H17BrFN5O/c1-8(2)20-7-10(6-18)15(13(23)21-14(19)22-15)9-3-4-12(17)11(16)5-9/h3-8H,18H2,1-2H3,(H3,19,21,22,23)/b10-6?,20-7+.
What are the key properties of 2-amino-4-(1-amino-3-propan-2-yliminoprop-1-en-2-yl)-4-(3-bromo-4-fluorophenyl)-1H-imidazol-5-one?
2-amino-4-(1-amino-3-propan-2-yliminoprop-1-en-2-yl)-4-(3-bromo-4-fluorophenyl)-1H-imidazol-5-one has a molecular weight of 382.24 g/mol, XLogP of 1.55, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1-amino-3-propan-2-yliminoprop-1-en-2-yl)-4-(3-bromo-4-fluorophenyl)-1H-imidazol-5-one is sourced from PubChem (CID 173499624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).