6-N-(2,5-dichloropyrimidin-4-yl)quinoxaline-5,6-diamine;quinoxaline-5,6-diamine;2,4,5-trichloropyrimidine

C24H17Cl5N12 — CID 167646336

IUPAC6-N-(2,5-dichloropyrimidin-4-yl)quinoxaline-5,6-diamine;quinoxaline-5,6-diamine;2,4,5-trichloropyrimidine
SMILESClc1ncc(Cl)c(Cl)n1.Nc1c(Nc2nc(Cl)ncc2Cl)ccc2nccnc12.Nc1ccc2nccnc2c1N
InChIInChI=1S/C12H8Cl2N6.C8H8N4.C4HCl3N2/c13-6-5-18-12(14)20-11(6)19-7-1-2-8-10(9(7)15)17-4-3-16-8;9-5-1-2-6-8(7(5)10)12-4-3-11-6;5-2-1-8-4(7)9-3(2)6/h1-5H,15H2,(H,18,19,20);1-4H,9-10H2;1H
InChIKeyPXPKNGKMZKZHFO-UHFFFAOYSA-N
MW650.75 g/mol
LogP6.28
Rot. Bonds2

About 6-N-(2,5-dichloropyrimidin-4-yl)quinoxaline-5,6-diamine;quinoxaline-5,6-diamine;2,4,5-trichloropyrimidine

6-N-(2,5-dichloropyrimidin-4-yl)quinoxaline-5,6-diamine;quinoxaline-5,6-diamine;2,4,5-trichloropyrimidine (PubChem CID 167646336) has the molecular formula C24H17Cl5N12 and a molecular weight of 650.75 g/mol. Its IUPAC name is 6-N-(2,5-dichloropyrimidin-4-yl)quinoxaline-5,6-diamine;quinoxaline-5,6-diamine;2,4,5-trichloropyrimidine.

Molecular Properties

Compound Name6-N-(2,5-dichloropyrimidin-4-yl)quinoxaline-5,6-diamine;quinoxaline-5,6-diamine;2,4,5-trichloropyrimidine
PubChem CID167646336
Molecular FormulaC24H17Cl5N12
Molecular Weight650.75 g/mol
Exact Mass648.01
IUPAC Name6-N-(2,5-dichloropyrimidin-4-yl)quinoxaline-5,6-diamine;quinoxaline-5,6-diamine;2,4,5-trichloropyrimidine
SMILESClc1ncc(Cl)c(Cl)n1.Nc1c(Nc2nc(Cl)ncc2Cl)ccc2nccnc12.Nc1ccc2nccnc2c1N
InChIInChI=1S/C12H8Cl2N6.C8H8N4.C4HCl3N2/c13-6-5-18-12(14)20-11(6)19-7-1-2-8-10(9(7)15)17-4-3-16-8;9-5-1-2-6-8(7(5)10)12-4-3-11-6;5-2-1-8-4(7)9-3(2)6/h1-5H,15H2,(H,18,19,20);1-4H,9-10H2;1H
InChIKeyPXPKNGKMZKZHFO-UHFFFAOYSA-N
XLogP6.28
TPSA193.21 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.75
LogP ≤ 56.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[(2,5-dichloropyrimidin-4-yl)amino]quinoxalin-5-yl]acetamide
CID 165394599
N-(2,5-dichloropyrimidin-4-yl)-5-nitroquinoxalin-6-amine
CID 168806412
5-chloro-N-(2,5-dichloropyrimidin-4-yl)quinolin-8-amine
CID 116785190
6-N-(5-bromo-2-chloropyrimidin-4-yl)-5-N-methylsulfanylquinoxaline-5,6-diamine;methane
CID 165394607
2,5-dichloro-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 79632372
4-N-[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]-1-N-ethyl-5-methoxybenzene-1,2,4-triamine
CID 155183896
2,5-dichloro-N-[2-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 79632211
2,5-dichloro-N-(2,2,3,3-tetramethylcyclopropyl)pyrimidin-4-amine
CID 79632221
N-(2,5-dichloropyrimidin-4-yl)-4-fluoro-1H-indol-7-amine
CID 175424569
2,5-dichloro-N-(5-chloro-2-methoxyphenyl)pyrimidin-4-amine
CID 79632991
2,5-dichloro-N-(5-chloro-2-iodophenyl)pyrimidin-4-amine
CID 165395228
2-[(2,5-dichloropyrimidin-4-yl)amino]-5-fluorobenzonitrile
CID 82016257

Frequently Asked Questions

What is the IUPAC name of 6-N-(2,5-dichloropyrimidin-4-yl)quinoxaline-5,6-diamine;quinoxaline-5,6-diamine;2,4,5-trichloropyrimidine?
The IUPAC name of 6-N-(2,5-dichloropyrimidin-4-yl)quinoxaline-5,6-diamine;quinoxaline-5,6-diamine;2,4,5-trichloropyrimidine (CID 167646336) is 6-N-(2,5-dichloropyrimidin-4-yl)quinoxaline-5,6-diamine;quinoxaline-5,6-diamine;2,4,5-trichloropyrimidine.
What is the SMILES notation for 6-N-(2,5-dichloropyrimidin-4-yl)quinoxaline-5,6-diamine;quinoxaline-5,6-diamine;2,4,5-trichloropyrimidine?
The canonical SMILES for 6-N-(2,5-dichloropyrimidin-4-yl)quinoxaline-5,6-diamine;quinoxaline-5,6-diamine;2,4,5-trichloropyrimidine is Clc1ncc(Cl)c(Cl)n1.Nc1c(Nc2nc(Cl)ncc2Cl)ccc2nccnc12.Nc1ccc2nccnc2c1N.
What is the InChIKey of 6-N-(2,5-dichloropyrimidin-4-yl)quinoxaline-5,6-diamine;quinoxaline-5,6-diamine;2,4,5-trichloropyrimidine?
The InChIKey is PXPKNGKMZKZHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N6.C8H8N4.C4HCl3N2/c13-6-5-18-12(14)20-11(6)19-7-1-2-8-10(9(7)15)17-4-3-16-8;9-5-1-2-6-8(7(5)10)12-4-3-11-6;5-2-1-8-4(7)9-3(2)6/h1-5H,15H2,(H,18,19,20);1-4H,9-10H2;1H.
What are the key properties of 6-N-(2,5-dichloropyrimidin-4-yl)quinoxaline-5,6-diamine;quinoxaline-5,6-diamine;2,4,5-trichloropyrimidine?
6-N-(2,5-dichloropyrimidin-4-yl)quinoxaline-5,6-diamine;quinoxaline-5,6-diamine;2,4,5-trichloropyrimidine has a molecular weight of 650.75 g/mol, XLogP of 6.28, 2 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2,5-dichloropyrimidin-4-yl)quinoxaline-5,6-diamine;quinoxaline-5,6-diamine;2,4,5-trichloropyrimidine is sourced from PubChem (CID 167646336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).