4-N-(2-fluorophenyl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidine-4,6-diamine

C15H19FN7O2+ — CID 7473940

IUPAC4-N-(2-fluorophenyl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidine-4,6-diamine
SMILESC[NH+]1CCN(c2nc(N)c([N+](=O)[O-])c(Nc3ccccc3F)n2)CC1
InChIInChI=1S/C15H18FN7O2/c1-21-6-8-22(9-7-21)15-19-13(17)12(23(24)25)14(20-15)18-11-5-3-2-4-10(11)16/h2-5H,6-9H2,1H3,(H3,17,18,19,20)/p+1
InChIKeyRYVHHAUTHSKGOM-UHFFFAOYSA-O
MW348.36 g/mol
LogP0.18
Rot. Bonds4

About 4-N-(2-fluorophenyl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidine-4,6-diamine

4-N-(2-fluorophenyl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidine-4,6-diamine (PubChem CID 7473940) has the molecular formula C15H19FN7O2+ and a molecular weight of 348.36 g/mol. Its IUPAC name is 4-N-(2-fluorophenyl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2-fluorophenyl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidine-4,6-diamine
PubChem CID7473940
Molecular FormulaC15H19FN7O2+
Molecular Weight348.36 g/mol
Exact Mass348.16
IUPAC Name4-N-(2-fluorophenyl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidine-4,6-diamine
SMILESC[NH+]1CCN(c2nc(N)c([N+](=O)[O-])c(Nc3ccccc3F)n2)CC1
InChIInChI=1S/C15H18FN7O2/c1-21-6-8-22(9-7-21)15-19-13(17)12(23(24)25)14(20-15)18-11-5-3-2-4-10(11)16/h2-5H,6-9H2,1H3,(H3,17,18,19,20)/p+1
InChIKeyRYVHHAUTHSKGOM-UHFFFAOYSA-O
XLogP0.18
TPSA114.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(3-methylphenyl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidine-4,6-diamine
CID 7479587
6-(4-benzylpiperazin-4-ium-1-yl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine
CID 7560047
4-N-(4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylpyrimidine-4,6-diamine
CID 3799139
4-N-(2-fluorophenyl)-2-N-(3-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3665152
2-(4-benzylpiperazin-4-ium-1-yl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine
CID 7179620
2-(azepan-1-yl)-4-N-(4-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 3784004
4-N-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 3311464
4-N-benzyl-2-N-(2-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine
CID 4542983
4-N-(4-methoxyphenyl)-2-morpholin-4-yl-5-nitropyrimidine-4,6-diamine
CID 3286273
4-N-benzyl-2-(4-benzylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 3918180
2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-6-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine
CID 7506221
4-N-cyclohexyl-5-nitro-2-pyrrolidin-1-ylpyrimidine-4,6-diamine
CID 3807592

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-fluorophenyl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2-fluorophenyl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidine-4,6-diamine (CID 7473940) is 4-N-(2-fluorophenyl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2-fluorophenyl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2-fluorophenyl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidine-4,6-diamine is C[NH+]1CCN(c2nc(N)c([N+](=O)[O-])c(Nc3ccccc3F)n2)CC1.
What is the InChIKey of 4-N-(2-fluorophenyl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is RYVHHAUTHSKGOM-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H18FN7O2/c1-21-6-8-22(9-7-21)15-19-13(17)12(23(24)25)14(20-15)18-11-5-3-2-4-10(11)16/h2-5H,6-9H2,1H3,(H3,17,18,19,20)/p+1.
What are the key properties of 4-N-(2-fluorophenyl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidine-4,6-diamine?
4-N-(2-fluorophenyl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 348.36 g/mol, XLogP of 0.18, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-fluorophenyl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 7473940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).