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

C22H23FN6O3 — CID 23490942

IUPACN-[(4-fluorophenyl)methyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
SMILESCOc1ccc(N2CCN(c3ncnc(NCc4ccc(F)cc4)c3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C22H23FN6O3/c1-32-19-8-6-18(7-9-19)27-10-12-28(13-11-27)22-20(29(30)31)21(25-15-26-22)24-14-16-2-4-17(23)5-3-16/h2-9,15H,10-14H2,1H3,(H,24,25,26)
InChIKeyQNGDMWGAZVLWML-UHFFFAOYSA-N
MW438.46 g/mol
LogP3.47
Rot. Bonds7

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

N-[(4-fluorophenyl)methyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine (PubChem CID 23490942) has the molecular formula C22H23FN6O3 and a molecular weight of 438.46 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
PubChem CID23490942
Molecular FormulaC22H23FN6O3
Molecular Weight438.46 g/mol
Exact Mass438.18
IUPAC NameN-[(4-fluorophenyl)methyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
SMILESCOc1ccc(N2CCN(c3ncnc(NCc4ccc(F)cc4)c3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C22H23FN6O3/c1-32-19-8-6-18(7-9-19)27-10-12-28(13-11-27)22-20(29(30)31)21(25-15-26-22)24-14-16-2-4-17(23)5-3-16/h2-9,15H,10-14H2,1H3,(H,24,25,26)
InChIKeyQNGDMWGAZVLWML-UHFFFAOYSA-N
XLogP3.47
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-(4-fluorophenyl)piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidin-4-amine
CID 23494713
6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 23481252
4-N-[(4-fluorophenyl)methyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19139013
6-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine
CID 23491122
6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitro-N-propylpyrimidin-4-amine
CID 23487425
N-[(4-fluorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 22538456
6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine
CID 23490857
1-tert-butyl-2-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]hydrazine
CID 22537549
6-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(1-methoxypropan-2-yl)-5-nitropyrimidin-4-amine
CID 23490952
N-(4-ethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23490872
N-(2-methoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23490861
6-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 23490866

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine (CID 23490942) is N-[(4-fluorophenyl)methyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine is COc1ccc(N2CCN(c3ncnc(NCc4ccc(F)cc4)c3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The InChIKey is QNGDMWGAZVLWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O3/c1-32-19-8-6-18(7-9-19)27-10-12-28(13-11-27)22-20(29(30)31)21(25-15-26-22)24-14-16-2-4-17(23)5-3-16/h2-9,15H,10-14H2,1H3,(H,24,25,26).
What are the key properties of N-[(4-fluorophenyl)methyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
N-[(4-fluorophenyl)methyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine has a molecular weight of 438.46 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23490942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).