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

C21H20F2N6O2 — CID 22538456

IUPACN-[(4-fluorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NCc2ccc(F)cc2)ncnc1N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H20F2N6O2/c22-16-7-5-15(6-8-16)13-24-20-19(29(30)31)21(26-14-25-20)28-11-9-27(10-12-28)18-4-2-1-3-17(18)23/h1-8,14H,9-13H2,(H,24,25,26)
InChIKeySBWAANQTEFAPKX-UHFFFAOYSA-N
MW426.43 g/mol
LogP3.60
Rot. Bonds6

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

N-[(4-fluorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine (PubChem CID 22538456) has the molecular formula C21H20F2N6O2 and a molecular weight of 426.43 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
PubChem CID22538456
Molecular FormulaC21H20F2N6O2
Molecular Weight426.43 g/mol
Exact Mass426.16
IUPAC NameN-[(4-fluorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NCc2ccc(F)cc2)ncnc1N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H20F2N6O2/c22-16-7-5-15(6-8-16)13-24-20-19(29(30)31)21(26-14-25-20)28-11-9-27(10-12-28)18-4-2-1-3-17(18)23/h1-8,14H,9-13H2,(H,24,25,26)
InChIKeySBWAANQTEFAPKX-UHFFFAOYSA-N
XLogP3.60
TPSA87.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 53.60
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-(3-chlorophenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine
CID 23491122
4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
CID 22538453
6-[4-(2-fluorophenyl)piperazin-1-yl]-N-hexadecyl-5-nitropyrimidin-4-amine
CID 23494553
6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine
CID 22531858
N-[2-(2-chlorophenoxy)ethyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 3826296
6-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidin-4-amine
CID 23494713
N-[(4-fluorophenyl)methyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23490942
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine
CID 22534661
N-benzyl-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 23488217
1-[3-[[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 3865579
6-(4-benzhydrylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-5-nitropyrimidin-4-amine
CID 23491599
6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitro-N-pyridin-3-ylpyrimidin-4-amine
CID 22528030

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine (CID 22538456) is N-[(4-fluorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine is O=[N+]([O-])c1c(NCc2ccc(F)cc2)ncnc1N1CCN(c2ccccc2F)CC1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The InChIKey is SBWAANQTEFAPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N6O2/c22-16-7-5-15(6-8-16)13-24-20-19(29(30)31)21(26-14-25-20)28-11-9-27(10-12-28)18-4-2-1-3-17(18)23/h1-8,14H,9-13H2,(H,24,25,26).
What are the key properties of N-[(4-fluorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
N-[(4-fluorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine has a molecular weight of 426.43 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22538456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).