3-[4-[6-amino-8-(3-bromophenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl]propane-1-sulfonic acid

C21H23BrN4O3S — CID 91222911

IUPAC3-[4-[6-amino-8-(3-bromophenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl]propane-1-sulfonic acid
SMILESNC1=NC(c2ccc(CCCS(=O)(=O)O)cc2)(c2cccc(Br)c2)C2=NCCCN12
InChIInChI=1S/C21H23BrN4O3S/c22-18-6-1-5-17(14-18)21(19-24-11-3-12-26(19)20(23)25-21)16-9-7-15(8-10-16)4-2-13-30(27,28)29/h1,5-10,14H,2-4,11-13H2,(H2,23,25)(H,27,28,29)
InChIKeyPVRGTVCDCYQZLT-UHFFFAOYSA-N
MW491.41 g/mol
LogP2.95
Rot. Bonds6

About 3-[4-[6-amino-8-(3-bromophenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl]propane-1-sulfonic acid

3-[4-[6-amino-8-(3-bromophenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl]propane-1-sulfonic acid (PubChem CID 91222911) has the molecular formula C21H23BrN4O3S and a molecular weight of 491.41 g/mol. Its IUPAC name is 3-[4-[6-amino-8-(3-bromophenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-[6-amino-8-(3-bromophenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl]propane-1-sulfonic acid
PubChem CID91222911
Molecular FormulaC21H23BrN4O3S
Molecular Weight491.41 g/mol
Exact Mass490.07
IUPAC Name3-[4-[6-amino-8-(3-bromophenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl]propane-1-sulfonic acid
SMILESNC1=NC(c2ccc(CCCS(=O)(=O)O)cc2)(c2cccc(Br)c2)C2=NCCCN12
InChIInChI=1S/C21H23BrN4O3S/c22-18-6-1-5-17(14-18)21(19-24-11-3-12-26(19)20(23)25-21)16-9-7-15(8-10-16)4-2-13-30(27,28)29/h1,5-10,14H,2-4,11-13H2,(H2,23,25)(H,27,28,29)
InChIKeyPVRGTVCDCYQZLT-UHFFFAOYSA-N
XLogP2.95
TPSA108.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.41
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-amino-8-(3-bromophenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl]propane-1-sulfonic acid?
The IUPAC name of 3-[4-[6-amino-8-(3-bromophenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl]propane-1-sulfonic acid (CID 91222911) is 3-[4-[6-amino-8-(3-bromophenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-[6-amino-8-(3-bromophenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-[6-amino-8-(3-bromophenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl]propane-1-sulfonic acid is NC1=NC(c2ccc(CCCS(=O)(=O)O)cc2)(c2cccc(Br)c2)C2=NCCCN12.
What is the InChIKey of 3-[4-[6-amino-8-(3-bromophenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl]propane-1-sulfonic acid?
The InChIKey is PVRGTVCDCYQZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O3S/c22-18-6-1-5-17(14-18)21(19-24-11-3-12-26(19)20(23)25-21)16-9-7-15(8-10-16)4-2-13-30(27,28)29/h1,5-10,14H,2-4,11-13H2,(H2,23,25)(H,27,28,29).
What are the key properties of 3-[4-[6-amino-8-(3-bromophenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl]propane-1-sulfonic acid?
3-[4-[6-amino-8-(3-bromophenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl]propane-1-sulfonic acid has a molecular weight of 491.41 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-amino-8-(3-bromophenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl]propane-1-sulfonic acid is sourced from PubChem (CID 91222911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).