6-[4-(2-fluorophenyl)piperazin-1-yl]-N-hexadecyl-5-nitropyrimidin-4-amine

C30H47FN6O2 — CID 23494553

IUPAC6-[4-(2-fluorophenyl)piperazin-1-yl]-N-hexadecyl-5-nitropyrimidin-4-amine
SMILESCCCCCCCCCCCCCCCCNc1ncnc(N2CCN(c3ccccc3F)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C30H47FN6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-32-29-28(37(38)39)30(34-25-33-29)36-23-21-35(22-24-36)27-19-16-15-18-26(27)31/h15-16,18-19,25H,2-14,17,20-24H2,1H3,(H,32,33,34)
InChIKeyIPOKMOIHUBHRKQ-UHFFFAOYSA-N
MW542.74 g/mol
LogP7.74
Rot. Bonds19

About 6-[4-(2-fluorophenyl)piperazin-1-yl]-N-hexadecyl-5-nitropyrimidin-4-amine

6-[4-(2-fluorophenyl)piperazin-1-yl]-N-hexadecyl-5-nitropyrimidin-4-amine (PubChem CID 23494553) has the molecular formula C30H47FN6O2 and a molecular weight of 542.74 g/mol. Its IUPAC name is 6-[4-(2-fluorophenyl)piperazin-1-yl]-N-hexadecyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-(2-fluorophenyl)piperazin-1-yl]-N-hexadecyl-5-nitropyrimidin-4-amine
PubChem CID23494553
Molecular FormulaC30H47FN6O2
Molecular Weight542.74 g/mol
Exact Mass542.37
IUPAC Name6-[4-(2-fluorophenyl)piperazin-1-yl]-N-hexadecyl-5-nitropyrimidin-4-amine
SMILESCCCCCCCCCCCCCCCCNc1ncnc(N2CCN(c3ccccc3F)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C30H47FN6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-32-29-28(37(38)39)30(34-25-33-29)36-23-21-35(22-24-36)27-19-16-15-18-26(27)31/h15-16,18-19,25H,2-14,17,20-24H2,1H3,(H,32,33,34)
InChIKeyIPOKMOIHUBHRKQ-UHFFFAOYSA-N
XLogP7.74
TPSA87.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.74
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-hexadecyl-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 23489157
1-[3-[[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 3865579
N-[(4-fluorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 22538456
N-[2-(2-chlorophenoxy)ethyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 3826296
6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine
CID 22531858
4-ethoxy-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
CID 22537250
6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitro-N-propylpyrimidin-4-amine
CID 23487425
N-(3-chloro-4-methylphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23485370
N-[4-[[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22538119
6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitro-N-pyridin-3-ylpyrimidin-4-amine
CID 22528030
N-(1-adamantyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 22525821
N-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4,5-dimethyl-1,3-thiazol-2-amine
CID 22533974

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-fluorophenyl)piperazin-1-yl]-N-hexadecyl-5-nitropyrimidin-4-amine?
The IUPAC name of 6-[4-(2-fluorophenyl)piperazin-1-yl]-N-hexadecyl-5-nitropyrimidin-4-amine (CID 23494553) is 6-[4-(2-fluorophenyl)piperazin-1-yl]-N-hexadecyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-[4-(2-fluorophenyl)piperazin-1-yl]-N-hexadecyl-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-[4-(2-fluorophenyl)piperazin-1-yl]-N-hexadecyl-5-nitropyrimidin-4-amine is CCCCCCCCCCCCCCCCNc1ncnc(N2CCN(c3ccccc3F)CC2)c1[N+](=O)[O-].
What is the InChIKey of 6-[4-(2-fluorophenyl)piperazin-1-yl]-N-hexadecyl-5-nitropyrimidin-4-amine?
The InChIKey is IPOKMOIHUBHRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47FN6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-32-29-28(37(38)39)30(34-25-33-29)36-23-21-35(22-24-36)27-19-16-15-18-26(27)31/h15-16,18-19,25H,2-14,17,20-24H2,1H3,(H,32,33,34).
What are the key properties of 6-[4-(2-fluorophenyl)piperazin-1-yl]-N-hexadecyl-5-nitropyrimidin-4-amine?
6-[4-(2-fluorophenyl)piperazin-1-yl]-N-hexadecyl-5-nitropyrimidin-4-amine has a molecular weight of 542.74 g/mol, XLogP of 7.74, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-fluorophenyl)piperazin-1-yl]-N-hexadecyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23494553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).