4-N,6-N-bis(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine

C20H21N5O2 — CID 23482571

IUPAC4-N,6-N-bis(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCCc1ccccc1Nc1ncnc(Nc2ccccc2CC)c1[N+](=O)[O-]
InChIInChI=1S/C20H21N5O2/c1-3-14-9-5-7-11-16(14)23-19-18(25(26)27)20(22-13-21-19)24-17-12-8-6-10-15(17)4-2/h5-13H,3-4H2,1-2H3,(H2,21,22,23,24)
InChIKeyLXSJHCUPPUFZQF-UHFFFAOYSA-N
MW363.42 g/mol
LogP5.00
Rot. Bonds7

About 4-N,6-N-bis(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine

4-N,6-N-bis(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23482571) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 4-N,6-N-bis(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N,6-N-bis(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23482571
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name4-N,6-N-bis(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCCc1ccccc1Nc1ncnc(Nc2ccccc2CC)c1[N+](=O)[O-]
InChIInChI=1S/C20H21N5O2/c1-3-14-9-5-7-11-16(14)23-19-18(25(26)27)20(22-13-21-19)24-17-12-8-6-10-15(17)4-2/h5-13H,3-4H2,1-2H3,(H2,21,22,23,24)
InChIKeyLXSJHCUPPUFZQF-UHFFFAOYSA-N
XLogP5.00
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-ethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23482591
6-N-(2-ethylphenyl)-4-N-(2-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23482652
4-N-(2-bromophenyl)-6-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482676
4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 2959709
4-N-(2-ethylphenyl)-6-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482682
6-(2-tert-butylhydrazinyl)-N-(2-ethylphenyl)-5-nitropyrimidin-4-amine
CID 23482737
4-N-(2-ethylphenyl)-6-N-(4-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482572
6-N-(4-chlorophenyl)-4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482683
4-N-(2-ethylphenyl)-6-N-(4-iodophenyl)-5-nitropyrimidine-4,6-diamine
CID 23482685
6-N-(2-ethylphenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 23482643
6-N-(4-butylphenyl)-4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23478392
N'-[6-(2-ethylanilino)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 23482730

Frequently Asked Questions

What is the IUPAC name of 4-N,6-N-bis(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N,6-N-bis(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine (CID 23482571) is 4-N,6-N-bis(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N,6-N-bis(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N,6-N-bis(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine is CCc1ccccc1Nc1ncnc(Nc2ccccc2CC)c1[N+](=O)[O-].
What is the InChIKey of 4-N,6-N-bis(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is LXSJHCUPPUFZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-3-14-9-5-7-11-16(14)23-19-18(25(26)27)20(22-13-21-19)24-17-12-8-6-10-15(17)4-2/h5-13H,3-4H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 4-N,6-N-bis(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine?
4-N,6-N-bis(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 363.42 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-N-bis(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23482571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).