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

C21H20ClFN6O2 — CID 23485158

IUPACN-(4-chloro-2-methylphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
SMILESCc1cc(Cl)ccc1Nc1ncnc(N2CCN(c3ccccc3F)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C21H20ClFN6O2/c1-14-12-15(22)6-7-17(14)26-20-19(29(30)31)21(25-13-24-20)28-10-8-27(9-11-28)18-5-3-2-4-16(18)23/h2-7,12-13H,8-11H2,1H3,(H,24,25,26)
InChIKeyZEGZJEKZMOPTOT-UHFFFAOYSA-N
MW442.88 g/mol
LogP4.56
Rot. Bonds5

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

N-(4-chloro-2-methylphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine (PubChem CID 23485158) has the molecular formula C21H20ClFN6O2 and a molecular weight of 442.88 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
PubChem CID23485158
Molecular FormulaC21H20ClFN6O2
Molecular Weight442.88 g/mol
Exact Mass442.13
IUPAC NameN-(4-chloro-2-methylphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
SMILESCc1cc(Cl)ccc1Nc1ncnc(N2CCN(c3ccccc3F)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C21H20ClFN6O2/c1-14-12-15(22)6-7-17(14)26-20-19(29(30)31)21(25-13-24-20)28-10-8-27(9-11-28)18-5-3-2-4-16(18)23/h2-7,12-13H,8-11H2,1H3,(H,24,25,26)
InChIKeyZEGZJEKZMOPTOT-UHFFFAOYSA-N
XLogP4.56
TPSA87.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 54.56
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-(4-chloro-2-methylphenyl)-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23485155
N-(5-chloro-2-methoxyphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23484731
N-(3-chloro-4-methylphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23485370
6-(4-benzylpiperazin-1-yl)-N-(4-chloro-2-methylphenyl)-5-nitropyrimidin-4-amine
CID 23485015
N-(4-chloro-2-methylphenyl)-6-morpholin-4-yl-5-nitropyrimidin-4-amine
CID 23485006
N-(4-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-amine
CID 23485073
6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine
CID 22531858
N-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4,5-dimethyl-1,3-thiazol-2-amine
CID 22533974
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-(2,4-dichlorophenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 23489406
N-(2,4-dichlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23490328

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The IUPAC name of N-(4-chloro-2-methylphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine (CID 23485158) is N-(4-chloro-2-methylphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine is Cc1cc(Cl)ccc1Nc1ncnc(N2CCN(c3ccccc3F)CC2)c1[N+](=O)[O-].
What is the InChIKey of N-(4-chloro-2-methylphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The InChIKey is ZEGZJEKZMOPTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN6O2/c1-14-12-15(22)6-7-17(14)26-20-19(29(30)31)21(25-13-24-20)28-10-8-27(9-11-28)18-5-3-2-4-16(18)23/h2-7,12-13H,8-11H2,1H3,(H,24,25,26).
What are the key properties of N-(4-chloro-2-methylphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
N-(4-chloro-2-methylphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine has a molecular weight of 442.88 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23485158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).