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

C28H27FN6O2 — CID 23488416

IUPACN,N-dibenzyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(N2CCN(c3ccccc3F)CC2)ncnc1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H27FN6O2/c29-24-13-7-8-14-25(24)32-15-17-33(18-16-32)27-26(35(36)37)28(31-21-30-27)34(19-22-9-3-1-4-10-22)20-23-11-5-2-6-12-23/h1-14,21H,15-20H2
InChIKeyXRSWSYRTTIYIJP-UHFFFAOYSA-N
MW498.56 g/mol
LogP5.06
Rot. Bonds8

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

N,N-dibenzyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine (PubChem CID 23488416) has the molecular formula C28H27FN6O2 and a molecular weight of 498.56 g/mol. Its IUPAC name is N,N-dibenzyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN,N-dibenzyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
PubChem CID23488416
Molecular FormulaC28H27FN6O2
Molecular Weight498.56 g/mol
Exact Mass498.22
IUPAC NameN,N-dibenzyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(N2CCN(c3ccccc3F)CC2)ncnc1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H27FN6O2/c29-24-13-7-8-14-25(24)32-15-17-33(18-16-32)27-26(35(36)37)28(31-21-30-27)34(19-22-9-3-1-4-10-22)20-23-11-5-2-6-12-23/h1-14,21H,15-20H2
InChIKeyXRSWSYRTTIYIJP-UHFFFAOYSA-N
XLogP5.06
TPSA78.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.56
LogP ≤ 55.06
H-Bond Donors ≤ 50
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,N-dibenzyl-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23488279
N,N-dibenzyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-amine
CID 23488331
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-phenylpyrimidin-4-amine
CID 22531858
4-(4-benzhydrylpiperazin-1-yl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
CID 23491653
N-[(4-fluorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 22538456
3-[benzyl-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)amino]propanenitrile
CID 3725451
8-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 3758590
ethyl 2-[benzyl-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]acetate
CID 5154434
4-N,4-N-dibenzyl-5-nitropyrimidine-4,6-diamine
CID 23488261
6-[4-(2-fluorophenyl)piperazin-1-yl]-N-hexadecyl-5-nitropyrimidin-4-amine
CID 23494553

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The IUPAC name of N,N-dibenzyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine (CID 23488416) is N,N-dibenzyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for N,N-dibenzyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The canonical SMILES for N,N-dibenzyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine is O=[N+]([O-])c1c(N2CCN(c3ccccc3F)CC2)ncnc1N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N,N-dibenzyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The InChIKey is XRSWSYRTTIYIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O2/c29-24-13-7-8-14-25(24)32-15-17-33(18-16-32)27-26(35(36)37)28(31-21-30-27)34(19-22-9-3-1-4-10-22)20-23-11-5-2-6-12-23/h1-14,21H,15-20H2.
What are the key properties of N,N-dibenzyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
N,N-dibenzyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine has a molecular weight of 498.56 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23488416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).