6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine

C20H19FN6O2 — CID 22531858

IUPAC6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ccccc2)ncnc1N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H19FN6O2/c21-16-8-4-5-9-17(16)25-10-12-26(13-11-25)20-18(27(28)29)19(22-14-23-20)24-15-6-2-1-3-7-15/h1-9,14H,10-13H2,(H,22,23,24)
InChIKeyQPNDVWCINRIDMJ-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.59
Rot. Bonds5

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

6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine (PubChem CID 22531858) has the molecular formula C20H19FN6O2 and a molecular weight of 394.41 g/mol. Its IUPAC name is 6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine
PubChem CID22531858
Molecular FormulaC20H19FN6O2
Molecular Weight394.41 g/mol
Exact Mass394.16
IUPAC Name6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ccccc2)ncnc1N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H19FN6O2/c21-16-8-4-5-9-17(16)25-10-12-26(13-11-25)20-18(27(28)29)19(22-14-23-20)24-15-6-2-1-3-7-15/h1-9,14H,10-13H2,(H,22,23,24)
InChIKeyQPNDVWCINRIDMJ-UHFFFAOYSA-N
XLogP3.59
TPSA87.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.59
H-Bond Donors ≤ 51
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

6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitro-N-pyridin-3-ylpyrimidin-4-amine
CID 22528030
N-[4-[[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22538119
N-(3-chloro-4-methylphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23485370
6-(4-methylpiperazin-1-yl)-5-nitro-N-phenylpyrimidin-4-amine
CID 23490122
N-(4-chloro-2-methylphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23485158
N-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4,5-dimethyl-1,3-thiazol-2-amine
CID 22533974
N-[(4-fluorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 22538456
N-(5-chloro-2-methoxyphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23484731
N-(1-adamantyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 22525821
6-[4-(2-fluorophenyl)piperazin-1-yl]-N-hexadecyl-5-nitropyrimidin-4-amine
CID 23494553
4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
CID 22538453
4-(4-benzhydrylpiperazin-1-yl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
CID 23491653

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine?
The IUPAC name of 6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine (CID 22531858) is 6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine.
What is the SMILES notation for 6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine?
The canonical SMILES for 6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine is O=[N+]([O-])c1c(Nc2ccccc2)ncnc1N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine?
The InChIKey is QPNDVWCINRIDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O2/c21-16-8-4-5-9-17(16)25-10-12-26(13-11-25)20-18(27(28)29)19(22-14-23-20)24-15-6-2-1-3-7-15/h1-9,14H,10-13H2,(H,22,23,24).
What are the key properties of 6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine?
6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine has a molecular weight of 394.41 g/mol, XLogP of 3.59, 5 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]-5-nitro-N-phenylpyrimidin-4-amine is sourced from PubChem (CID 22531858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).