6-N-(2-chlorophenyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine

C19H13ClN6O2 — CID 22527235

IUPAC6-N-(2-chlorophenyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccccc2Cl)ncnc1Nc1cccc2cccnc12
InChIInChI=1S/C19H13ClN6O2/c20-13-7-1-2-8-14(13)24-18-17(26(27)28)19(23-11-22-18)25-15-9-3-5-12-6-4-10-21-16(12)15/h1-11H,(H2,22,23,24,25)
InChIKeyOFZKNOUKVLPMCP-UHFFFAOYSA-N
MW392.81 g/mol
LogP5.07
Rot. Bonds5

About 6-N-(2-chlorophenyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine

6-N-(2-chlorophenyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine (PubChem CID 22527235) has the molecular formula C19H13ClN6O2 and a molecular weight of 392.81 g/mol. Its IUPAC name is 6-N-(2-chlorophenyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(2-chlorophenyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
PubChem CID22527235
Molecular FormulaC19H13ClN6O2
Molecular Weight392.81 g/mol
Exact Mass392.08
IUPAC Name6-N-(2-chlorophenyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccccc2Cl)ncnc1Nc1cccc2cccnc12
InChIInChI=1S/C19H13ClN6O2/c20-13-7-1-2-8-14(13)24-18-17(26(27)28)19(23-11-22-18)25-15-9-3-5-12-6-4-10-21-16(12)15/h1-11H,(H2,22,23,24,25)
InChIKeyOFZKNOUKVLPMCP-UHFFFAOYSA-N
XLogP5.07
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.81
LogP ≤ 55.07
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

6-N-naphthalen-1-yl-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 22527211
5-nitro-4-N-pyridin-2-yl-6-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 22527227
4-N-(3,5-dichlorophenyl)-5-nitro-6-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 23483536
6-N-(2-methoxyethyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 22527261
4-methyl-N'-[5-nitro-6-(quinolin-8-ylamino)pyrimidin-4-yl]benzohydrazide
CID 22527264
6-N-(2-chlorophenyl)-4-N-(2,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22530775
4-N-(4-methylpiperazin-1-yl)-5-nitro-6-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 22526326
6-N-(4-ethoxyphenyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 22527248
6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 23480603
6-N-(3-methoxypropyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 22526477
4-N-(2-chlorophenyl)-6-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22532025
6-N-(4-bromophenyl)-4-N-(2-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22532027

Frequently Asked Questions

What is the IUPAC name of 6-N-(2-chlorophenyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-(2-chlorophenyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine (CID 22527235) is 6-N-(2-chlorophenyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(2-chlorophenyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(2-chlorophenyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine is O=[N+]([O-])c1c(Nc2ccccc2Cl)ncnc1Nc1cccc2cccnc12.
What is the InChIKey of 6-N-(2-chlorophenyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine?
The InChIKey is OFZKNOUKVLPMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN6O2/c20-13-7-1-2-8-14(13)24-18-17(26(27)28)19(23-11-22-18)25-15-9-3-5-12-6-4-10-21-16(12)15/h1-11H,(H2,22,23,24,25).
What are the key properties of 6-N-(2-chlorophenyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine?
6-N-(2-chlorophenyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine has a molecular weight of 392.81 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2-chlorophenyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 22527235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).