5-bromo-N-(1-methanidyl-4,5-dihydroimidazol-2-yl)quinoxalin-6-amine;2,6-dichloro-1-N-(1-methanidyl-4,5-dihydroimidazol-2-yl)-4-N-phosphanylbenzene-1,4-diamine;bis(yttrium);dihydrate

C22H27BrCl2N9O2PY2-2 — CID 158141351

IUPAC5-bromo-N-(1-methanidyl-4,5-dihydroimidazol-2-yl)quinoxalin-6-amine;2,6-dichloro-1-N-(1-methanidyl-4,5-dihydroimidazol-2-yl)-4-N-phosphanylbenzene-1,4-diamine;bis(yttrium);dihydrate
SMILESO.O.[CH2-]N1CCN=C1Nc1c(Cl)cc(NP)cc1Cl.[CH2-]N1CCN=C1Nc1ccc2nccnc2c1Br.[Y].[Y]
InChIInChI=1S/C12H11BrN5.C10H12Cl2N4P.2H2O.2Y/c1-18-7-6-16-12(18)17-8-2-3-9-11(10(8)13)15-5-4-14-9;1-16-3-2-13-10(16)14-9-7(11)4-6(15-17)5-8(9)12;;;;/h2-5H,1,6-7H2,(H,16,17);4-5,15H,1-3,17H2,(H,13,14);2*1H2;;/q2*-1;;;;
InChIKeyJFNZFUFCNSMMNT-UHFFFAOYSA-N
MW809.11 g/mol
LogP3.68
Rot. Bonds3

About 5-bromo-N-(1-methanidyl-4,5-dihydroimidazol-2-yl)quinoxalin-6-amine;2,6-dichloro-1-N-(1-methanidyl-4,5-dihydroimidazol-2-yl)-4-N-phosphanylbenzene-1,4-diamine;bis(yttrium);dihydrate

5-bromo-N-(1-methanidyl-4,5-dihydroimidazol-2-yl)quinoxalin-6-amine;2,6-dichloro-1-N-(1-methanidyl-4,5-dihydroimidazol-2-yl)-4-N-phosphanylbenzene-1,4-diamine;bis(yttrium);dihydrate (PubChem CID 158141351) has the molecular formula C22H27BrCl2N9O2PY2-2 and a molecular weight of 809.11 g/mol. Its IUPAC name is 5-bromo-N-(1-methanidyl-4,5-dihydroimidazol-2-yl)quinoxalin-6-amine;2,6-dichloro-1-N-(1-methanidyl-4,5-dihydroimidazol-2-yl)-4-N-phosphanylbenzene-1,4-diamine;bis(yttrium);dihydrate.

Molecular Properties

Compound Name5-bromo-N-(1-methanidyl-4,5-dihydroimidazol-2-yl)quinoxalin-6-amine;2,6-dichloro-1-N-(1-methanidyl-4,5-dihydroimidazol-2-yl)-4-N-phosphanylbenzene-1,4-diamine;bis(yttrium);dihydrate
PubChem CID158141351
Molecular FormulaC22H27BrCl2N9O2PY2-2
Molecular Weight809.11 g/mol
Exact Mass806.87
IUPAC Name5-bromo-N-(1-methanidyl-4,5-dihydroimidazol-2-yl)quinoxalin-6-amine;2,6-dichloro-1-N-(1-methanidyl-4,5-dihydroimidazol-2-yl)-4-N-phosphanylbenzene-1,4-diamine;bis(yttrium);dihydrate
SMILESO.O.[CH2-]N1CCN=C1Nc1c(Cl)cc(NP)cc1Cl.[CH2-]N1CCN=C1Nc1ccc2nccnc2c1Br.[Y].[Y]
InChIInChI=1S/C12H11BrN5.C10H12Cl2N4P.2H2O.2Y/c1-18-7-6-16-12(18)17-8-2-3-9-11(10(8)13)15-5-4-14-9;1-16-3-2-13-10(16)14-9-7(11)4-6(15-17)5-8(9)12;;;;/h2-5H,1,6-7H2,(H,16,17);4-5,15H,1-3,17H2,(H,13,14);2*1H2;;/q2*-1;;;;
InChIKeyJFNZFUFCNSMMNT-UHFFFAOYSA-N
XLogP3.68
TPSA156.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500809.11
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 5-bromo-N-(1-methanidyl-4,5-dihydroimidazol-2-yl)quinoxalin-6-amine;2,6-dichloro-1-N-(1-methanidyl-4,5-dihydroimidazol-2-yl)-4-N-phosphanylbenzene-1,4-diamine;bis(yttrium);dihydrate with MolForge

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Related Compounds

5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine;2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)-4-N-phosphanylbenzene-1,4-diamine
CID 162089581
5-bromo-N-(1H-pyrrol-2-yl)quinoxalin-6-amine
CID 59164147
(5-bromoquinoxalin-6-yl)cyanamide
CID 23223848
[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]methyl (2-nitrooxyphenyl) carbonate
CID 23652944
5-bromo-N-(2,3-dihydro-1H-pyrrol-5-yl)quinoxalin-6-amine
CID 143031544
N-(5-bromoquinoxalin-6-yl)formamide
CID 130538213
N-benzyl-5-bromoquinoxalin-6-amine
CID 130538129
5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine;nonanedioic acid
CID 56832504
5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine;(2S,3S)-2,3-dihydroxybutanedioate;hydron
CID 25137926
5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine
CID 3086326
1-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]ethyl [4-(nitrooxymethyl)phenyl] carbonate;[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]methyl [4-(nitrooxymethyl)phenyl] carbonate
CID 159243709
N-[6-[(2,5-dichloropyrimidin-4-yl)amino]quinoxalin-5-yl]acetamide
CID 165394599

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1-methanidyl-4,5-dihydroimidazol-2-yl)quinoxalin-6-amine;2,6-dichloro-1-N-(1-methanidyl-4,5-dihydroimidazol-2-yl)-4-N-phosphanylbenzene-1,4-diamine;bis(yttrium);dihydrate?
The IUPAC name of 5-bromo-N-(1-methanidyl-4,5-dihydroimidazol-2-yl)quinoxalin-6-amine;2,6-dichloro-1-N-(1-methanidyl-4,5-dihydroimidazol-2-yl)-4-N-phosphanylbenzene-1,4-diamine;bis(yttrium);dihydrate (CID 158141351) is 5-bromo-N-(1-methanidyl-4,5-dihydroimidazol-2-yl)quinoxalin-6-amine;2,6-dichloro-1-N-(1-methanidyl-4,5-dihydroimidazol-2-yl)-4-N-phosphanylbenzene-1,4-diamine;bis(yttrium);dihydrate.
What is the SMILES notation for 5-bromo-N-(1-methanidyl-4,5-dihydroimidazol-2-yl)quinoxalin-6-amine;2,6-dichloro-1-N-(1-methanidyl-4,5-dihydroimidazol-2-yl)-4-N-phosphanylbenzene-1,4-diamine;bis(yttrium);dihydrate?
The canonical SMILES for 5-bromo-N-(1-methanidyl-4,5-dihydroimidazol-2-yl)quinoxalin-6-amine;2,6-dichloro-1-N-(1-methanidyl-4,5-dihydroimidazol-2-yl)-4-N-phosphanylbenzene-1,4-diamine;bis(yttrium);dihydrate is O.O.[CH2-]N1CCN=C1Nc1c(Cl)cc(NP)cc1Cl.[CH2-]N1CCN=C1Nc1ccc2nccnc2c1Br.[Y].[Y].
What is the InChIKey of 5-bromo-N-(1-methanidyl-4,5-dihydroimidazol-2-yl)quinoxalin-6-amine;2,6-dichloro-1-N-(1-methanidyl-4,5-dihydroimidazol-2-yl)-4-N-phosphanylbenzene-1,4-diamine;bis(yttrium);dihydrate?
The InChIKey is JFNZFUFCNSMMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN5.C10H12Cl2N4P.2H2O.2Y/c1-18-7-6-16-12(18)17-8-2-3-9-11(10(8)13)15-5-4-14-9;1-16-3-2-13-10(16)14-9-7(11)4-6(15-17)5-8(9)12;;;;/h2-5H,1,6-7H2,(H,16,17);4-5,15H,1-3,17H2,(H,13,14);2*1H2;;/q2*-1;;;;.
What are the key properties of 5-bromo-N-(1-methanidyl-4,5-dihydroimidazol-2-yl)quinoxalin-6-amine;2,6-dichloro-1-N-(1-methanidyl-4,5-dihydroimidazol-2-yl)-4-N-phosphanylbenzene-1,4-diamine;bis(yttrium);dihydrate?
5-bromo-N-(1-methanidyl-4,5-dihydroimidazol-2-yl)quinoxalin-6-amine;2,6-dichloro-1-N-(1-methanidyl-4,5-dihydroimidazol-2-yl)-4-N-phosphanylbenzene-1,4-diamine;bis(yttrium);dihydrate has a molecular weight of 809.11 g/mol, XLogP of 3.68, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1-methanidyl-4,5-dihydroimidazol-2-yl)quinoxalin-6-amine;2,6-dichloro-1-N-(1-methanidyl-4,5-dihydroimidazol-2-yl)-4-N-phosphanylbenzene-1,4-diamine;bis(yttrium);dihydrate is sourced from PubChem (CID 158141351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).