4-(4-nitrophenyl)-6-(3-phenylpropyl)-2-piperazin-1-ylpyrimidine

C23H25N5O2 — CID 69184969

IUPAC4-(4-nitrophenyl)-6-(3-phenylpropyl)-2-piperazin-1-ylpyrimidine
SMILESO=[N+]([O-])c1ccc(-c2cc(CCCc3ccccc3)nc(N3CCNCC3)n2)cc1
InChIInChI=1S/C23H25N5O2/c29-28(30)21-11-9-19(10-12-21)22-17-20(8-4-7-18-5-2-1-3-6-18)25-23(26-22)27-15-13-24-14-16-27/h1-3,5-6,9-12,17,24H,4,7-8,13-16H2
InChIKeyDFGSHUSZXSVYCK-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.64
Rot. Bonds7

About 4-(4-nitrophenyl)-6-(3-phenylpropyl)-2-piperazin-1-ylpyrimidine

4-(4-nitrophenyl)-6-(3-phenylpropyl)-2-piperazin-1-ylpyrimidine (PubChem CID 69184969) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-6-(3-phenylpropyl)-2-piperazin-1-ylpyrimidine.

Molecular Properties

Compound Name4-(4-nitrophenyl)-6-(3-phenylpropyl)-2-piperazin-1-ylpyrimidine
PubChem CID69184969
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name4-(4-nitrophenyl)-6-(3-phenylpropyl)-2-piperazin-1-ylpyrimidine
SMILESO=[N+]([O-])c1ccc(-c2cc(CCCc3ccccc3)nc(N3CCNCC3)n2)cc1
InChIInChI=1S/C23H25N5O2/c29-28(30)21-11-9-19(10-12-21)22-17-20(8-4-7-18-5-2-1-3-6-18)25-23(26-22)27-15-13-24-14-16-27/h1-3,5-6,9-12,17,24H,4,7-8,13-16H2
InChIKeyDFGSHUSZXSVYCK-UHFFFAOYSA-N
XLogP3.64
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-(4-nitrophenyl)-6-piperazin-1-ylpyridazine
CID 75359389
4-(4-nitrophenyl)-2,6-diphenylpyridine
CID 631783
1-[4-nitro-2-(1,2,4-triazol-4-yl)phenyl]piperazine
CID 56737324
6-nitro-2,3-di(piperazin-1-yl)quinoxaline
CID 5009613
1-benzyl-5-nitro-2-piperazin-1-ylbenzimidazole;(E)-but-2-enedioic acid
CID 22906981
5-nitro-2-(3-phenylpropyl)benzoic acid
CID 101383859
5-nitro-2-(4-phenylbutyl)indazole
CID 66776382
4-(4-nitrophenyl)-2-(piperazin-1-ylmethyl)-1,3-thiazole
CID 63332999
1-(3-nitrophenyl)piperazine
CID 2760216
2-cyclohexyl-4-(4-nitrophenoxy)-6-(3-phenylpropyl)pyrimidine
CID 69183915
5-nitro-1-(4-phenylbutyl)indole-2-carboxylic acid
CID 164628172
1-nitro-4-(4-nitrophenyl)benzene;piperazine
CID 175101984

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)-6-(3-phenylpropyl)-2-piperazin-1-ylpyrimidine?
The IUPAC name of 4-(4-nitrophenyl)-6-(3-phenylpropyl)-2-piperazin-1-ylpyrimidine (CID 69184969) is 4-(4-nitrophenyl)-6-(3-phenylpropyl)-2-piperazin-1-ylpyrimidine.
What is the SMILES notation for 4-(4-nitrophenyl)-6-(3-phenylpropyl)-2-piperazin-1-ylpyrimidine?
The canonical SMILES for 4-(4-nitrophenyl)-6-(3-phenylpropyl)-2-piperazin-1-ylpyrimidine is O=[N+]([O-])c1ccc(-c2cc(CCCc3ccccc3)nc(N3CCNCC3)n2)cc1.
What is the InChIKey of 4-(4-nitrophenyl)-6-(3-phenylpropyl)-2-piperazin-1-ylpyrimidine?
The InChIKey is DFGSHUSZXSVYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c29-28(30)21-11-9-19(10-12-21)22-17-20(8-4-7-18-5-2-1-3-6-18)25-23(26-22)27-15-13-24-14-16-27/h1-3,5-6,9-12,17,24H,4,7-8,13-16H2.
What are the key properties of 4-(4-nitrophenyl)-6-(3-phenylpropyl)-2-piperazin-1-ylpyrimidine?
4-(4-nitrophenyl)-6-(3-phenylpropyl)-2-piperazin-1-ylpyrimidine has a molecular weight of 403.49 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-6-(3-phenylpropyl)-2-piperazin-1-ylpyrimidine is sourced from PubChem (CID 69184969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).