6-(3,5-dimethylpyrazol-1-yl)-N-(2-ethoxyphenyl)-5-nitropyrimidin-4-amine

C17H18N6O3 — CID 22539034

IUPAC6-(3,5-dimethylpyrazol-1-yl)-N-(2-ethoxyphenyl)-5-nitropyrimidin-4-amine
SMILESCCOc1ccccc1Nc1ncnc(-n2nc(C)cc2C)c1[N+](=O)[O-]
InChIInChI=1S/C17H18N6O3/c1-4-26-14-8-6-5-7-13(14)20-16-15(23(24)25)17(19-10-18-16)22-12(3)9-11(2)21-22/h5-10H,4H2,1-3H3,(H,18,19,20)
InChIKeyQNWOJNVVJZNVSE-UHFFFAOYSA-N
MW354.37 g/mol
LogP3.33
Rot. Bonds6

About 6-(3,5-dimethylpyrazol-1-yl)-N-(2-ethoxyphenyl)-5-nitropyrimidin-4-amine

6-(3,5-dimethylpyrazol-1-yl)-N-(2-ethoxyphenyl)-5-nitropyrimidin-4-amine (PubChem CID 22539034) has the molecular formula C17H18N6O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is 6-(3,5-dimethylpyrazol-1-yl)-N-(2-ethoxyphenyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(3,5-dimethylpyrazol-1-yl)-N-(2-ethoxyphenyl)-5-nitropyrimidin-4-amine
PubChem CID22539034
Molecular FormulaC17H18N6O3
Molecular Weight354.37 g/mol
Exact Mass354.14
IUPAC Name6-(3,5-dimethylpyrazol-1-yl)-N-(2-ethoxyphenyl)-5-nitropyrimidin-4-amine
SMILESCCOc1ccccc1Nc1ncnc(-n2nc(C)cc2C)c1[N+](=O)[O-]
InChIInChI=1S/C17H18N6O3/c1-4-26-14-8-6-5-7-13(14)20-16-15(23(24)25)17(19-10-18-16)22-12(3)9-11(2)21-22/h5-10H,4H2,1-3H3,(H,18,19,20)
InChIKeyQNWOJNVVJZNVSE-UHFFFAOYSA-N
XLogP3.33
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 53.33
H-Bond Donors ≤ 51
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'}

Analyze 6-(3,5-dimethylpyrazol-1-yl)-N-(2-ethoxyphenyl)-5-nitropyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(3,5-dimethylpyrazol-1-yl)-N-(2-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532016
N-(2,5-difluorophenyl)-6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-amine
CID 22538664
4-N-(2-ethoxyphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487241
N-(2-ethoxyphenyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23492382
2-[6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-yl]-1,1-diphenylhydrazine
CID 22530763
4-N-(2,3-dimethylphenyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23495368
6-(3,5-dimethylpyrazol-1-yl)-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532939
4-N-(2-chloro-3-pyridinyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22539023
ethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494247
4-[[6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 22527926
6-N-(2-ethoxyphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine
CID 22539029
6-(3,5-dimethylpyrazol-1-yl)-N-ethyl-5-nitro-N-phenylpyrimidin-4-amine
CID 23478372

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylpyrazol-1-yl)-N-(2-ethoxyphenyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(3,5-dimethylpyrazol-1-yl)-N-(2-ethoxyphenyl)-5-nitropyrimidin-4-amine (CID 22539034) is 6-(3,5-dimethylpyrazol-1-yl)-N-(2-ethoxyphenyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(3,5-dimethylpyrazol-1-yl)-N-(2-ethoxyphenyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(3,5-dimethylpyrazol-1-yl)-N-(2-ethoxyphenyl)-5-nitropyrimidin-4-amine is CCOc1ccccc1Nc1ncnc(-n2nc(C)cc2C)c1[N+](=O)[O-].
What is the InChIKey of 6-(3,5-dimethylpyrazol-1-yl)-N-(2-ethoxyphenyl)-5-nitropyrimidin-4-amine?
The InChIKey is QNWOJNVVJZNVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3/c1-4-26-14-8-6-5-7-13(14)20-16-15(23(24)25)17(19-10-18-16)22-12(3)9-11(2)21-22/h5-10H,4H2,1-3H3,(H,18,19,20).
What are the key properties of 6-(3,5-dimethylpyrazol-1-yl)-N-(2-ethoxyphenyl)-5-nitropyrimidin-4-amine?
6-(3,5-dimethylpyrazol-1-yl)-N-(2-ethoxyphenyl)-5-nitropyrimidin-4-amine has a molecular weight of 354.37 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylpyrazol-1-yl)-N-(2-ethoxyphenyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22539034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).