4-N-(2-chloro-3-pyridinyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine

C17H15ClN6O3 — CID 22539023

IUPAC4-N-(2-chloro-3-pyridinyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCCOc1ccccc1Nc1ncnc(Nc2cccnc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C17H15ClN6O3/c1-2-27-13-8-4-3-6-11(13)22-16-14(24(25)26)17(21-10-20-16)23-12-7-5-9-19-15(12)18/h3-10H,2H2,1H3,(H2,20,21,22,23)
InChIKeyCVYKUGWRHDKOFT-UHFFFAOYSA-N
MW386.80 g/mol
LogP4.32
Rot. Bonds7

About 4-N-(2-chloro-3-pyridinyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine

4-N-(2-chloro-3-pyridinyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22539023) has the molecular formula C17H15ClN6O3 and a molecular weight of 386.80 g/mol. Its IUPAC name is 4-N-(2-chloro-3-pyridinyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2-chloro-3-pyridinyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID22539023
Molecular FormulaC17H15ClN6O3
Molecular Weight386.80 g/mol
Exact Mass386.09
IUPAC Name4-N-(2-chloro-3-pyridinyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCCOc1ccccc1Nc1ncnc(Nc2cccnc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C17H15ClN6O3/c1-2-27-13-8-4-3-6-11(13)22-16-14(24(25)26)17(21-10-20-16)23-12-7-5-9-19-15(12)18/h3-10H,2H2,1H3,(H2,20,21,22,23)
InChIKeyCVYKUGWRHDKOFT-UHFFFAOYSA-N
XLogP4.32
TPSA115.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.80
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-N-(2-ethoxyphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487241
4-N-(2-ethoxyphenyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine
CID 22528049
4-N-(2-chloro-3-pyridinyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23487047
4-N-(2,3-dimethylphenyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23495368
4-N-(2-chloro-3-pyridinyl)-6-N-(4-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23483005
6-N-butyl-4-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23486845
6-N-(2-chloro-3-pyridinyl)-4-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23495058
N'-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535053
N-(2-chloro-3-pyridinyl)-5-nitro-6-phenoxypyrimidin-4-amine
CID 22537398
N'-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 22537149
4-[[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 22527908
6-N-(2-ethoxyphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine
CID 22539029

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-chloro-3-pyridinyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2-chloro-3-pyridinyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine (CID 22539023) is 4-N-(2-chloro-3-pyridinyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2-chloro-3-pyridinyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2-chloro-3-pyridinyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine is CCOc1ccccc1Nc1ncnc(Nc2cccnc2Cl)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(2-chloro-3-pyridinyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is CVYKUGWRHDKOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6O3/c1-2-27-13-8-4-3-6-11(13)22-16-14(24(25)26)17(21-10-20-16)23-12-7-5-9-19-15(12)18/h3-10H,2H2,1H3,(H2,20,21,22,23).
What are the key properties of 4-N-(2-chloro-3-pyridinyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
4-N-(2-chloro-3-pyridinyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 386.80 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-chloro-3-pyridinyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22539023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).