6-[4-(4-fluorophenyl)piperazin-1-yl]-N-(3-methylphenyl)-5-nitropyrimidin-4-amine

C21H21FN6O2 — CID 22532452

IUPAC6-[4-(4-fluorophenyl)piperazin-1-yl]-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
SMILESCc1cccc(Nc2ncnc(N3CCN(c4ccc(F)cc4)CC3)c2[N+](=O)[O-])c1
InChIInChI=1S/C21H21FN6O2/c1-15-3-2-4-17(13-15)25-20-19(28(29)30)21(24-14-23-20)27-11-9-26(10-12-27)18-7-5-16(22)6-8-18/h2-8,13-14H,9-12H2,1H3,(H,23,24,25)
InChIKeyPYZRWBJBOLBDEX-UHFFFAOYSA-N
MW408.44 g/mol
LogP3.90
Rot. Bonds5

About 6-[4-(4-fluorophenyl)piperazin-1-yl]-N-(3-methylphenyl)-5-nitropyrimidin-4-amine

6-[4-(4-fluorophenyl)piperazin-1-yl]-N-(3-methylphenyl)-5-nitropyrimidin-4-amine (PubChem CID 22532452) has the molecular formula C21H21FN6O2 and a molecular weight of 408.44 g/mol. Its IUPAC name is 6-[4-(4-fluorophenyl)piperazin-1-yl]-N-(3-methylphenyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-(4-fluorophenyl)piperazin-1-yl]-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
PubChem CID22532452
Molecular FormulaC21H21FN6O2
Molecular Weight408.44 g/mol
Exact Mass408.17
IUPAC Name6-[4-(4-fluorophenyl)piperazin-1-yl]-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
SMILESCc1cccc(Nc2ncnc(N3CCN(c4ccc(F)cc4)CC3)c2[N+](=O)[O-])c1
InChIInChI=1S/C21H21FN6O2/c1-15-3-2-4-17(13-15)25-20-19(28(29)30)21(24-14-23-20)27-11-9-26(10-12-27)18-7-5-16(22)6-8-18/h2-8,13-14H,9-12H2,1H3,(H,23,24,25)
InChIKeyPYZRWBJBOLBDEX-UHFFFAOYSA-N
XLogP3.90
TPSA87.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 53.90
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-(4-fluorophenyl)piperazin-1-yl]-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532903
N-(3-methylphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 23489390
N-(3-bromophenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23490559
N-(2-bromophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 22532219
N-(3,4-dimethylphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23484797
1-tert-butyl-2-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]hydrazine
CID 22537549
N-(4-bromo-2-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 22537717
N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 22535126
6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine
CID 23490857
6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitro-N-propylpyrimidin-4-amine
CID 23487425
6-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 23490866
N-(3-chloro-4-fluorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23490927

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-fluorophenyl)piperazin-1-yl]-N-(3-methylphenyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-[4-(4-fluorophenyl)piperazin-1-yl]-N-(3-methylphenyl)-5-nitropyrimidin-4-amine (CID 22532452) is 6-[4-(4-fluorophenyl)piperazin-1-yl]-N-(3-methylphenyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-[4-(4-fluorophenyl)piperazin-1-yl]-N-(3-methylphenyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-[4-(4-fluorophenyl)piperazin-1-yl]-N-(3-methylphenyl)-5-nitropyrimidin-4-amine is Cc1cccc(Nc2ncnc(N3CCN(c4ccc(F)cc4)CC3)c2[N+](=O)[O-])c1.
What is the InChIKey of 6-[4-(4-fluorophenyl)piperazin-1-yl]-N-(3-methylphenyl)-5-nitropyrimidin-4-amine?
The InChIKey is PYZRWBJBOLBDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O2/c1-15-3-2-4-17(13-15)25-20-19(28(29)30)21(24-14-23-20)27-11-9-26(10-12-27)18-7-5-16(22)6-8-18/h2-8,13-14H,9-12H2,1H3,(H,23,24,25).
What are the key properties of 6-[4-(4-fluorophenyl)piperazin-1-yl]-N-(3-methylphenyl)-5-nitropyrimidin-4-amine?
6-[4-(4-fluorophenyl)piperazin-1-yl]-N-(3-methylphenyl)-5-nitropyrimidin-4-amine has a molecular weight of 408.44 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-fluorophenyl)piperazin-1-yl]-N-(3-methylphenyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22532452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).