5-nitro-6-(4-phenylpiperazin-1-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine

C21H19F3N6O2 — CID 23484152

IUPAC5-nitro-6-(4-phenylpiperazin-1-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ccccc2C(F)(F)F)ncnc1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H19F3N6O2/c22-21(23,24)16-8-4-5-9-17(16)27-19-18(30(31)32)20(26-14-25-19)29-12-10-28(11-13-29)15-6-2-1-3-7-15/h1-9,14H,10-13H2,(H,25,26,27)
InChIKeyAIVKDRUSAMLUAM-UHFFFAOYSA-N
MW444.42 g/mol
LogP4.47
Rot. Bonds5

About 5-nitro-6-(4-phenylpiperazin-1-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine

5-nitro-6-(4-phenylpiperazin-1-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine (PubChem CID 23484152) has the molecular formula C21H19F3N6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is 5-nitro-6-(4-phenylpiperazin-1-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-nitro-6-(4-phenylpiperazin-1-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
PubChem CID23484152
Molecular FormulaC21H19F3N6O2
Molecular Weight444.42 g/mol
Exact Mass444.15
IUPAC Name5-nitro-6-(4-phenylpiperazin-1-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ccccc2C(F)(F)F)ncnc1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H19F3N6O2/c22-21(23,24)16-8-4-5-9-17(16)27-19-18(30(31)32)20(26-14-25-19)29-12-10-28(11-13-29)15-6-2-1-3-7-15/h1-9,14H,10-13H2,(H,25,26,27)
InChIKeyAIVKDRUSAMLUAM-UHFFFAOYSA-N
XLogP4.47
TPSA87.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 54.47
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

N-(2-bromophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 22532219
5-nitro-4,6-bis(4-phenylpiperazin-1-yl)pyrimidine
CID 23490429
ethyl 2-[[5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 23490593
N-(6-methyl-2-pyridinyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23480795
N-(5-methyl-2-pyridinyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23490569
N-(3-bromophenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23490559
4-N-(4-methylpiperazin-1-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23484186
N-(3,4-dimethylphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23484797
N-(4-methoxyphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23490505
6-(2,2-diphenylhydrazinyl)-5-nitro-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 23484207
6-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-methylphenyl)-5-nitropyrimidin-4-amine
CID 23490858
N-(2-methoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23490861

Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-(4-phenylpiperazin-1-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The IUPAC name of 5-nitro-6-(4-phenylpiperazin-1-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine (CID 23484152) is 5-nitro-6-(4-phenylpiperazin-1-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 5-nitro-6-(4-phenylpiperazin-1-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The canonical SMILES for 5-nitro-6-(4-phenylpiperazin-1-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine is O=[N+]([O-])c1c(Nc2ccccc2C(F)(F)F)ncnc1N1CCN(c2ccccc2)CC1.
What is the InChIKey of 5-nitro-6-(4-phenylpiperazin-1-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The InChIKey is AIVKDRUSAMLUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O2/c22-21(23,24)16-8-4-5-9-17(16)27-19-18(30(31)32)20(26-14-25-19)29-12-10-28(11-13-29)15-6-2-1-3-7-15/h1-9,14H,10-13H2,(H,25,26,27).
What are the key properties of 5-nitro-6-(4-phenylpiperazin-1-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine?
5-nitro-6-(4-phenylpiperazin-1-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine has a molecular weight of 444.42 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-(4-phenylpiperazin-1-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 23484152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).