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

C13H15N5O2 — CID 23482591

IUPAC4-N-(2-ethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCCc1ccccc1Nc1ncnc(NC)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O2/c1-3-9-6-4-5-7-10(9)17-13-11(18(19)20)12(14-2)15-8-16-13/h4-8H,3H2,1-2H3,(H2,14,15,16,17)
InChIKeyXFTYIQLFFLAUAS-UHFFFAOYSA-N
MW273.30 g/mol
LogP2.73
Rot. Bonds5

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

4-N-(2-ethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine (PubChem CID 23482591) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is 4-N-(2-ethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2-ethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
PubChem CID23482591
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC Name4-N-(2-ethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCCc1ccccc1Nc1ncnc(NC)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O2/c1-3-9-6-4-5-7-10(9)17-13-11(18(19)20)12(14-2)15-8-16-13/h4-8H,3H2,1-2H3,(H2,14,15,16,17)
InChIKeyXFTYIQLFFLAUAS-UHFFFAOYSA-N
XLogP2.73
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 52.73
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,6-N-bis(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482571
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
4-N-(2-ethylphenyl)-6-N-(4-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482572
6-(2-tert-butylhydrazinyl)-N-(2-ethylphenyl)-5-nitropyrimidin-4-amine
CID 23482737
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
4-N-(2,3-dimethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486904

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-ethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2-ethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine (CID 23482591) is 4-N-(2-ethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2-ethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2-ethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine is CCc1ccccc1Nc1ncnc(NC)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(2-ethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is XFTYIQLFFLAUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2/c1-3-9-6-4-5-7-10(9)17-13-11(18(19)20)12(14-2)15-8-16-13/h4-8H,3H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 4-N-(2-ethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine?
4-N-(2-ethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 273.30 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-ethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23482591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).