6-N-(4-iodophenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine

C15H18IN7O2 — CID 22526362

IUPAC6-N-(4-iodophenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
SMILESCN1CCN(Nc2ncnc(Nc3ccc(I)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C15H18IN7O2/c1-21-6-8-22(9-7-21)20-15-13(23(24)25)14(17-10-18-15)19-12-4-2-11(16)3-5-12/h2-5,10H,6-9H2,1H3,(H2,17,18,19,20)
InChIKeyCDPOLWFUHVZELK-UHFFFAOYSA-N
MW455.26 g/mol
LogP2.31
Rot. Bonds5

About 6-N-(4-iodophenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine

6-N-(4-iodophenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22526362) has the molecular formula C15H18IN7O2 and a molecular weight of 455.26 g/mol. Its IUPAC name is 6-N-(4-iodophenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(4-iodophenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
PubChem CID22526362
Molecular FormulaC15H18IN7O2
Molecular Weight455.26 g/mol
Exact Mass455.06
IUPAC Name6-N-(4-iodophenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
SMILESCN1CCN(Nc2ncnc(Nc3ccc(I)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C15H18IN7O2/c1-21-6-8-22(9-7-21)20-15-13(23(24)25)14(17-10-18-15)19-12-4-2-11(16)3-5-12/h2-5,10H,6-9H2,1H3,(H2,17,18,19,20)
InChIKeyCDPOLWFUHVZELK-UHFFFAOYSA-N
XLogP2.31
TPSA99.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.26
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

6-(2-tert-butylhydrazinyl)-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 22526414
4-N-(4-methylpiperazin-1-yl)-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 22526349
6-N-(2-ethylphenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 23482643
6-N-(2,5-dichlorophenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 22526342
4-N-(4-methylpiperazin-1-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23484186
4-N-(4-methylpiperazin-1-yl)-5-nitro-6-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 22526326
N'-[6-[(4-methylpiperazin-1-yl)amino]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22526399
6-(4-methylpiperazin-1-yl)-5-nitro-N-phenylpyrimidin-4-amine
CID 23490122
4-N-(2-ethylphenyl)-6-N-(4-iodophenyl)-5-nitropyrimidine-4,6-diamine
CID 23482685
N-[4-[[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23490197
6-N-(4-iodophenyl)-5-nitro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine
CID 22528376
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 6-N-(4-iodophenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(4-iodophenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine (CID 22526362) is 6-N-(4-iodophenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(4-iodophenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(4-iodophenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine is CN1CCN(Nc2ncnc(Nc3ccc(I)cc3)c2[N+](=O)[O-])CC1.
What is the InChIKey of 6-N-(4-iodophenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is CDPOLWFUHVZELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18IN7O2/c1-21-6-8-22(9-7-21)20-15-13(23(24)25)14(17-10-18-15)19-12-4-2-11(16)3-5-12/h2-5,10H,6-9H2,1H3,(H2,17,18,19,20).
What are the key properties of 6-N-(4-iodophenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine?
6-N-(4-iodophenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 455.26 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-iodophenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22526362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).