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

C18H16IN5O2 — CID 23482685

IUPAC4-N-(2-ethylphenyl)-6-N-(4-iodophenyl)-5-nitropyrimidine-4,6-diamine
SMILESCCc1ccccc1Nc1ncnc(Nc2ccc(I)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H16IN5O2/c1-2-12-5-3-4-6-15(12)23-18-16(24(25)26)17(20-11-21-18)22-14-9-7-13(19)8-10-14/h3-11H,2H2,1H3,(H2,20,21,22,23)
InChIKeyOFTTZRPENZLCSU-UHFFFAOYSA-N
MW461.26 g/mol
LogP5.04
Rot. Bonds6

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

4-N-(2-ethylphenyl)-6-N-(4-iodophenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23482685) has the molecular formula C18H16IN5O2 and a molecular weight of 461.26 g/mol. Its IUPAC name is 4-N-(2-ethylphenyl)-6-N-(4-iodophenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2-ethylphenyl)-6-N-(4-iodophenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23482685
Molecular FormulaC18H16IN5O2
Molecular Weight461.26 g/mol
Exact Mass461.03
IUPAC Name4-N-(2-ethylphenyl)-6-N-(4-iodophenyl)-5-nitropyrimidine-4,6-diamine
SMILESCCc1ccccc1Nc1ncnc(Nc2ccc(I)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H16IN5O2/c1-2-12-5-3-4-6-15(12)23-18-16(24(25)26)17(20-11-21-18)22-14-9-7-13(19)8-10-14/h3-11H,2H2,1H3,(H2,20,21,22,23)
InChIKeyOFTTZRPENZLCSU-UHFFFAOYSA-N
XLogP5.04
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.26
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-(4-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482572
4-N-(2-ethylphenyl)-6-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482682
4-N,6-N-bis(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482571
6-N-(4-chlorophenyl)-4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482683
6-N-(4-butylphenyl)-4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23478392
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
6-(2-tert-butylhydrazinyl)-N-(2-ethylphenyl)-5-nitropyrimidin-4-amine
CID 23482737
6-N-(2-ethylphenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 23482643
4-N-(2,4-dichlorophenyl)-6-N-(4-iodophenyl)-5-nitropyrimidine-4,6-diamine
CID 22533172

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-ethylphenyl)-6-N-(4-iodophenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2-ethylphenyl)-6-N-(4-iodophenyl)-5-nitropyrimidine-4,6-diamine (CID 23482685) is 4-N-(2-ethylphenyl)-6-N-(4-iodophenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2-ethylphenyl)-6-N-(4-iodophenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2-ethylphenyl)-6-N-(4-iodophenyl)-5-nitropyrimidine-4,6-diamine is CCc1ccccc1Nc1ncnc(Nc2ccc(I)cc2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(2-ethylphenyl)-6-N-(4-iodophenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is OFTTZRPENZLCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16IN5O2/c1-2-12-5-3-4-6-15(12)23-18-16(24(25)26)17(20-11-21-18)22-14-9-7-13(19)8-10-14/h3-11H,2H2,1H3,(H2,20,21,22,23).
What are the key properties of 4-N-(2-ethylphenyl)-6-N-(4-iodophenyl)-5-nitropyrimidine-4,6-diamine?
4-N-(2-ethylphenyl)-6-N-(4-iodophenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 461.26 g/mol, XLogP of 5.04, 6 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-(4-iodophenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23482685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).