4-N-(2-ethoxyphenyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine

C17H16N6O3 — CID 22528049

IUPAC4-N-(2-ethoxyphenyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine
SMILESCCOc1ccccc1Nc1ncnc(Nc2cccnc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H16N6O3/c1-2-26-14-8-4-3-7-13(14)22-17-15(23(24)25)16(19-11-20-17)21-12-6-5-9-18-10-12/h3-11H,2H2,1H3,(H2,19,20,21,22)
InChIKeyBGMKRJPBKZQATN-UHFFFAOYSA-N
MW352.35 g/mol
LogP3.67
Rot. Bonds7

About 4-N-(2-ethoxyphenyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine

4-N-(2-ethoxyphenyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine (PubChem CID 22528049) has the molecular formula C17H16N6O3 and a molecular weight of 352.35 g/mol. Its IUPAC name is 4-N-(2-ethoxyphenyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2-ethoxyphenyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine
PubChem CID22528049
Molecular FormulaC17H16N6O3
Molecular Weight352.35 g/mol
Exact Mass352.13
IUPAC Name4-N-(2-ethoxyphenyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine
SMILESCCOc1ccccc1Nc1ncnc(Nc2cccnc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H16N6O3/c1-2-26-14-8-4-3-7-13(14)22-17-15(23(24)25)16(19-11-20-17)21-12-6-5-9-18-10-12/h3-11H,2H2,1H3,(H2,19,20,21,22)
InChIKeyBGMKRJPBKZQATN-UHFFFAOYSA-N
XLogP3.67
TPSA115.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.67
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

4-N-(2-chloro-3-pyridinyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22539023
4-N-(2-ethoxyphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487241
4-N-(2,3-dimethylphenyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23495368
4-[[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 22527908
6-N-butyl-4-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23486845
6-N-(4-butoxyphenyl)-5-nitro-4-N-pyridin-3-ylpyrimidine-4,6-diamine
CID 23495089
4-N-(2,4-dimethylphenyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine
CID 23495404
N,N-diethyl-4-[[5-nitro-6-(pyridin-3-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 22527787
N'-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535053
2-methoxy-N'-[5-nitro-6-(pyridin-3-ylamino)pyrimidin-4-yl]benzohydrazide
CID 22527990
4-N-cyclopentyl-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine
CID 22528038
4-N-(2-methylquinolin-5-yl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine
CID 22528062

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-ethoxyphenyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2-ethoxyphenyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine (CID 22528049) is 4-N-(2-ethoxyphenyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2-ethoxyphenyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2-ethoxyphenyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine is CCOc1ccccc1Nc1ncnc(Nc2cccnc2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(2-ethoxyphenyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine?
The InChIKey is BGMKRJPBKZQATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O3/c1-2-26-14-8-4-3-7-13(14)22-17-15(23(24)25)16(19-11-20-17)21-12-6-5-9-18-10-12/h3-11H,2H2,1H3,(H2,19,20,21,22).
What are the key properties of 4-N-(2-ethoxyphenyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine?
4-N-(2-ethoxyphenyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine has a molecular weight of 352.35 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-ethoxyphenyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 22528049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).