4-N-(3,5-dichlorophenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine

C19H12Cl2N6O2 — CID 23483626

IUPAC4-N-(3,5-dichlorophenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2cc(Cl)cc(Cl)c2)ncnc1Nc1cccc2ncccc12
InChIInChI=1S/C19H12Cl2N6O2/c20-11-7-12(21)9-13(8-11)25-18-17(27(28)29)19(24-10-23-18)26-16-5-1-4-15-14(16)3-2-6-22-15/h1-10H,(H2,23,24,25,26)
InChIKeyCEIHXJNHWJIYTC-UHFFFAOYSA-N
MW427.25 g/mol
LogP5.73
Rot. Bonds5

About 4-N-(3,5-dichlorophenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine

4-N-(3,5-dichlorophenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine (PubChem CID 23483626) has the molecular formula C19H12Cl2N6O2 and a molecular weight of 427.25 g/mol. Its IUPAC name is 4-N-(3,5-dichlorophenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3,5-dichlorophenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine
PubChem CID23483626
Molecular FormulaC19H12Cl2N6O2
Molecular Weight427.25 g/mol
Exact Mass426.04
IUPAC Name4-N-(3,5-dichlorophenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2cc(Cl)cc(Cl)c2)ncnc1Nc1cccc2ncccc12
InChIInChI=1S/C19H12Cl2N6O2/c20-11-7-12(21)9-13(8-11)25-18-17(27(28)29)19(24-10-23-18)26-16-5-1-4-15-14(16)3-2-6-22-15/h1-10H,(H2,23,24,25,26)
InChIKeyCEIHXJNHWJIYTC-UHFFFAOYSA-N
XLogP5.73
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.25
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-4-N,6-N-di(quinolin-5-yl)pyrimidine-4,6-diamine
CID 22537644
4-N-(3,5-dichlorophenyl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23483538
6-N-(3-chloro-4-methylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23485353
4-N-(3,5-dichlorophenyl)-6-N-quinolin-5-ylpyrimidine-4,5,6-triamine
CID 22545033
6-N-(3-bromophenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 22537646
4-N-(3,5-dichlorophenyl)-5-nitro-6-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 23483536
6-N-(3,4-dimethylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23484927
4-N-(5-chloro-2-pyridinyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 22531222
4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23484714
N-[6-(2,2-dimethylhydrazinyl)-5-nitropyrimidin-4-yl]quinolin-5-amine
CID 22528153
2-chloro-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide
CID 22535872
4-chloro-3-nitro-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide
CID 22536262

Frequently Asked Questions

What is the IUPAC name of 4-N-(3,5-dichlorophenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3,5-dichlorophenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine (CID 23483626) is 4-N-(3,5-dichlorophenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3,5-dichlorophenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3,5-dichlorophenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine is O=[N+]([O-])c1c(Nc2cc(Cl)cc(Cl)c2)ncnc1Nc1cccc2ncccc12.
What is the InChIKey of 4-N-(3,5-dichlorophenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine?
The InChIKey is CEIHXJNHWJIYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2N6O2/c20-11-7-12(21)9-13(8-11)25-18-17(27(28)29)19(24-10-23-18)26-16-5-1-4-15-14(16)3-2-6-22-15/h1-10H,(H2,23,24,25,26).
What are the key properties of 4-N-(3,5-dichlorophenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine?
4-N-(3,5-dichlorophenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine has a molecular weight of 427.25 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,5-dichlorophenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 23483626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).