4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine

C20H15ClN6O3 — CID 23484714

IUPAC4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine
SMILESCOc1ccc(Cl)cc1Nc1ncnc(Nc2cccc3ncccc23)c1[N+](=O)[O-]
InChIInChI=1S/C20H15ClN6O3/c1-30-17-8-7-12(21)10-16(17)26-20-18(27(28)29)19(23-11-24-20)25-15-6-2-5-14-13(15)4-3-9-22-14/h2-11H,1H3,(H2,23,24,25,26)
InChIKeyNEKPBZJJBJXCTB-UHFFFAOYSA-N
MW422.83 g/mol
LogP5.08
Rot. Bonds6

About 4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine

4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine (PubChem CID 23484714) has the molecular formula C20H15ClN6O3 and a molecular weight of 422.83 g/mol. Its IUPAC name is 4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine
PubChem CID23484714
Molecular FormulaC20H15ClN6O3
Molecular Weight422.83 g/mol
Exact Mass422.09
IUPAC Name4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine
SMILESCOc1ccc(Cl)cc1Nc1ncnc(Nc2cccc3ncccc23)c1[N+](=O)[O-]
InChIInChI=1S/C20H15ClN6O3/c1-30-17-8-7-12(21)10-16(17)26-20-18(27(28)29)19(23-11-24-20)25-15-6-2-5-14-13(15)4-3-9-22-14/h2-11H,1H3,(H2,23,24,25,26)
InChIKeyNEKPBZJJBJXCTB-UHFFFAOYSA-N
XLogP5.08
TPSA115.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.83
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23483626
N-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]quinolin-5-amine
CID 22537689
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-phenylpyrimidine-4,6-diamine
CID 23484648
N-[6-(2,2-dimethylhydrazinyl)-5-nitropyrimidin-4-yl]quinolin-5-amine
CID 22528153
6-N-(3,4-dimethylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23484927
2-methoxy-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide
CID 22536109
6-N-(3-chloro-4-methylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23485353
3-chloro-N'-[6-(5-chloro-2-methoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23484692
6-N-(3-bromophenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 22537646
ethyl 2-[[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzoate
CID 22537681

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine (CID 23484714) is 4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine is COc1ccc(Cl)cc1Nc1ncnc(Nc2cccc3ncccc23)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine?
The InChIKey is NEKPBZJJBJXCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN6O3/c1-30-17-8-7-12(21)10-16(17)26-20-18(27(28)29)19(23-11-24-20)25-15-6-2-5-14-13(15)4-3-9-22-14/h2-11H,1H3,(H2,23,24,25,26).
What are the key properties of 4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine?
4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine has a molecular weight of 422.83 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 23484714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).