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

C12H13N5O2 — CID 2959709

IUPAC4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCCc1ccccc1Nc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O2/c1-2-8-5-3-4-6-9(8)16-12-10(17(18)19)11(13)14-7-15-12/h3-7H,2H2,1H3,(H3,13,14,15,16)
InChIKeyAPNZQRYZKNDUJI-UHFFFAOYSA-N
MW259.27 g/mol
LogP2.27
Rot. Bonds4

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

4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 2959709) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is 4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID2959709
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Name4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCCc1ccccc1Nc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O2/c1-2-8-5-3-4-6-9(8)16-12-10(17(18)19)11(13)14-7-15-12/h3-7H,2H2,1H3,(H3,13,14,15,16)
InChIKeyAPNZQRYZKNDUJI-UHFFFAOYSA-N
XLogP2.27
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 52.27
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
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
6-(2-tert-butylhydrazinyl)-N-(2-ethylphenyl)-5-nitropyrimidin-4-amine
CID 23482737
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
4-N-(2-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544045
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
5-ethyl-4-N-(2-ethylphenyl)pyrimidine-4,6-diamine
CID 80761572
N'-[6-(2-ethylanilino)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 23482730

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine (CID 2959709) is 4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine is CCc1ccccc1Nc1ncnc(N)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is APNZQRYZKNDUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2/c1-2-8-5-3-4-6-9(8)16-12-10(17(18)19)11(13)14-7-15-12/h3-7H,2H2,1H3,(H3,13,14,15,16).
What are the key properties of 4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine?
4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 259.27 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 2959709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).