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

C22H23FN6O3 — CID 23494713

IUPAC6-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidin-4-amine
SMILESCOc1ccc(CNc2ncnc(N3CCN(c4ccc(F)cc4)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C22H23FN6O3/c1-32-19-8-2-16(3-9-19)14-24-21-20(29(30)31)22(26-15-25-21)28-12-10-27(11-13-28)18-6-4-17(23)5-7-18/h2-9,15H,10-14H2,1H3,(H,24,25,26)
InChIKeyHLUASSAVRVPRBM-UHFFFAOYSA-N
MW438.46 g/mol
LogP3.47
Rot. Bonds7

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

6-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidin-4-amine (PubChem CID 23494713) has the molecular formula C22H23FN6O3 and a molecular weight of 438.46 g/mol. Its IUPAC name is 6-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidin-4-amine
PubChem CID23494713
Molecular FormulaC22H23FN6O3
Molecular Weight438.46 g/mol
Exact Mass438.18
IUPAC Name6-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidin-4-amine
SMILESCOc1ccc(CNc2ncnc(N3CCN(c4ccc(F)cc4)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C22H23FN6O3/c1-32-19-8-2-16(3-9-19)14-24-21-20(29(30)31)22(26-15-25-21)28-12-10-27(11-13-28)18-6-4-17(23)5-7-18/h2-9,15H,10-14H2,1H3,(H,24,25,26)
InChIKeyHLUASSAVRVPRBM-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-fluorophenyl)methyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23490942
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 6-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidin-4-amine?
The IUPAC name of 6-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidin-4-amine (CID 23494713) is 6-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidin-4-amine is COc1ccc(CNc2ncnc(N3CCN(c4ccc(F)cc4)CC3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 6-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidin-4-amine?
The InChIKey is HLUASSAVRVPRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O3/c1-32-19-8-2-16(3-9-19)14-24-21-20(29(30)31)22(26-15-25-21)28-12-10-27(11-13-28)18-6-4-17(23)5-7-18/h2-9,15H,10-14H2,1H3,(H,24,25,26).
What are the key properties of 6-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidin-4-amine?
6-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]-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 6-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23494713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).