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

C22H22ClFN6O3 — CID 3826296

IUPACN-[2-(2-chlorophenoxy)ethyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NCCOc2ccccc2Cl)ncnc1N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H22ClFN6O3/c23-16-5-1-4-8-19(16)33-14-9-25-21-20(30(31)32)22(27-15-26-21)29-12-10-28(11-13-29)18-7-3-2-6-17(18)24/h1-8,15H,9-14H2,(H,25,26,27)
InChIKeyYNSQZGIAYFBNHU-UHFFFAOYSA-N
MW472.91 g/mol
LogP3.99
Rot. Bonds8

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

N-[2-(2-chlorophenoxy)ethyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine (PubChem CID 3826296) has the molecular formula C22H22ClFN6O3 and a molecular weight of 472.91 g/mol. Its IUPAC name is N-[2-(2-chlorophenoxy)ethyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(2-chlorophenoxy)ethyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
PubChem CID3826296
Molecular FormulaC22H22ClFN6O3
Molecular Weight472.91 g/mol
Exact Mass472.14
IUPAC NameN-[2-(2-chlorophenoxy)ethyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NCCOc2ccccc2Cl)ncnc1N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H22ClFN6O3/c23-16-5-1-4-8-19(16)33-14-9-25-21-20(30(31)32)22(27-15-26-21)29-12-10-28(11-13-29)18-7-3-2-6-17(18)24/h1-8,15H,9-14H2,(H,25,26,27)
InChIKeyYNSQZGIAYFBNHU-UHFFFAOYSA-N
XLogP3.99
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.91
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-N-hexadecyl-5-nitropyrimidin-4-amine
CID 23494553
N-[(4-fluorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 22538456
N-(3-chloro-4-methylphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23485370
6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine
CID 22531858
1-[3-[[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 3865579
N-(5-chloro-2-methoxyphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23484731
N-(4-chloro-2-methylphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23485158
4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
CID 22538453
4-ethoxy-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
CID 22537250
6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitro-N-pyridin-3-ylpyrimidin-4-amine
CID 22528030
N-(1-adamantyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 22525821
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(3-methoxypropyl)-5-nitropyrimidin-4-amine
CID 22526581

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenoxy)ethyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The IUPAC name of N-[2-(2-chlorophenoxy)ethyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine (CID 3826296) is N-[2-(2-chlorophenoxy)ethyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-[2-(2-chlorophenoxy)ethyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The canonical SMILES for N-[2-(2-chlorophenoxy)ethyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine is O=[N+]([O-])c1c(NCCOc2ccccc2Cl)ncnc1N1CCN(c2ccccc2F)CC1.
What is the InChIKey of N-[2-(2-chlorophenoxy)ethyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The InChIKey is YNSQZGIAYFBNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN6O3/c23-16-5-1-4-8-19(16)33-14-9-25-21-20(30(31)32)22(27-15-26-21)29-12-10-28(11-13-29)18-7-3-2-6-17(18)24/h1-8,15H,9-14H2,(H,25,26,27).
What are the key properties of N-[2-(2-chlorophenoxy)ethyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
N-[2-(2-chlorophenoxy)ethyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine has a molecular weight of 472.91 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenoxy)ethyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 3826296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).