6-(3,5-dimethylpyrazol-1-yl)-N-ethyl-5-nitro-N-phenylpyrimidin-4-amine

C17H18N6O2 — CID 23478372

IUPAC6-(3,5-dimethylpyrazol-1-yl)-N-ethyl-5-nitro-N-phenylpyrimidin-4-amine
SMILESCCN(c1ccccc1)c1ncnc(-n2nc(C)cc2C)c1[N+](=O)[O-]
InChIInChI=1S/C17H18N6O2/c1-4-21(14-8-6-5-7-9-14)16-15(23(24)25)17(19-11-18-16)22-13(3)10-12(2)20-22/h5-11H,4H2,1-3H3
InChIKeyHCDJVIGHRLYYNX-UHFFFAOYSA-N
MW338.37 g/mol
LogP3.35
Rot. Bonds5

About 6-(3,5-dimethylpyrazol-1-yl)-N-ethyl-5-nitro-N-phenylpyrimidin-4-amine

6-(3,5-dimethylpyrazol-1-yl)-N-ethyl-5-nitro-N-phenylpyrimidin-4-amine (PubChem CID 23478372) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 6-(3,5-dimethylpyrazol-1-yl)-N-ethyl-5-nitro-N-phenylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(3,5-dimethylpyrazol-1-yl)-N-ethyl-5-nitro-N-phenylpyrimidin-4-amine
PubChem CID23478372
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name6-(3,5-dimethylpyrazol-1-yl)-N-ethyl-5-nitro-N-phenylpyrimidin-4-amine
SMILESCCN(c1ccccc1)c1ncnc(-n2nc(C)cc2C)c1[N+](=O)[O-]
InChIInChI=1S/C17H18N6O2/c1-4-21(14-8-6-5-7-9-14)16-15(23(24)25)17(19-11-18-16)22-13(3)10-12(2)20-22/h5-11H,4H2,1-3H3
InChIKeyHCDJVIGHRLYYNX-UHFFFAOYSA-N
XLogP3.35
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.35
H-Bond Donors ≤ 50
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

4-N,6-N-diethyl-5-nitro-4-N,6-N-diphenylpyrimidine-4,6-diamine
CID 23478131
2-[6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-yl]-1,1-diphenylhydrazine
CID 22530763
2-[[6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-yl]-ethylamino]ethanol
CID 23493265
6-N-benzyl-4-N-ethyl-6-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23477888
ethyl 4-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
CID 23478357
6-(3,5-dimethylpyrazol-1-yl)-N-(2-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532016
6-N-(2,4-dimethylphenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478217
6-(3,5-dimethylpyrazol-1-yl)-N-(2-ethoxyphenyl)-5-nitropyrimidin-4-amine
CID 22539034
4-N-ethyl-6-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478134
4-N-ethyl-6-N-(3-methyl-2-pyridinyl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478227
2-[cyanomethyl-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile
CID 23478204
4-N,6-N-diethyl-4-N-naphthalen-1-yl-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 23478158

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylpyrazol-1-yl)-N-ethyl-5-nitro-N-phenylpyrimidin-4-amine?
The IUPAC name of 6-(3,5-dimethylpyrazol-1-yl)-N-ethyl-5-nitro-N-phenylpyrimidin-4-amine (CID 23478372) is 6-(3,5-dimethylpyrazol-1-yl)-N-ethyl-5-nitro-N-phenylpyrimidin-4-amine.
What is the SMILES notation for 6-(3,5-dimethylpyrazol-1-yl)-N-ethyl-5-nitro-N-phenylpyrimidin-4-amine?
The canonical SMILES for 6-(3,5-dimethylpyrazol-1-yl)-N-ethyl-5-nitro-N-phenylpyrimidin-4-amine is CCN(c1ccccc1)c1ncnc(-n2nc(C)cc2C)c1[N+](=O)[O-].
What is the InChIKey of 6-(3,5-dimethylpyrazol-1-yl)-N-ethyl-5-nitro-N-phenylpyrimidin-4-amine?
The InChIKey is HCDJVIGHRLYYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2/c1-4-21(14-8-6-5-7-9-14)16-15(23(24)25)17(19-11-18-16)22-13(3)10-12(2)20-22/h5-11H,4H2,1-3H3.
What are the key properties of 6-(3,5-dimethylpyrazol-1-yl)-N-ethyl-5-nitro-N-phenylpyrimidin-4-amine?
6-(3,5-dimethylpyrazol-1-yl)-N-ethyl-5-nitro-N-phenylpyrimidin-4-amine has a molecular weight of 338.37 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylpyrazol-1-yl)-N-ethyl-5-nitro-N-phenylpyrimidin-4-amine is sourced from PubChem (CID 23478372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).