4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidine

C23H31N7O2 — CID 134156687

IUPAC4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidine
SMILESO=[N+]([O-])c1ccc(CN2CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC2)cc1
InChIInChI=1S/C23H31N7O2/c31-30(32)20-7-5-19(6-8-20)18-26-13-15-28(16-14-26)22-17-21(27-9-1-2-10-27)24-23(25-22)29-11-3-4-12-29/h5-8,17H,1-4,9-16,18H2
InChIKeyKQLWSSDYPGXCNL-UHFFFAOYSA-N
MW437.55 g/mol
LogP2.91
Rot. Bonds6

About 4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidine

4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidine (PubChem CID 134156687) has the molecular formula C23H31N7O2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidine
PubChem CID134156687
Molecular FormulaC23H31N7O2
Molecular Weight437.55 g/mol
Exact Mass437.25
IUPAC Name4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidine
SMILESO=[N+]([O-])c1ccc(CN2CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC2)cc1
InChIInChI=1S/C23H31N7O2/c31-30(32)20-7-5-19(6-8-20)18-26-13-15-28(16-14-26)22-17-21(27-9-1-2-10-27)24-23(25-22)29-11-3-4-12-29/h5-8,17H,1-4,9-16,18H2
InChIKeyKQLWSSDYPGXCNL-UHFFFAOYSA-N
XLogP2.91
TPSA81.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 52.91
H-Bond Donors ≤ 50
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

1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine
CID 146074504
1-[(2,6-dichloro-4-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine
CID 55987768
N'-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)methyl]-N-[2-(4-nitroanilino)ethyl]ethane-1,2-diamine
CID 90953758
1-[2-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-4-yl]azepane
CID 112922137
4-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidine
CID 57355688
[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methanamine
CID 59047037
1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2837933
N-[6-[4-[(4-nitrophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclopentanecarboxamide
CID 42857574
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine
CID 154575792
4-(2-methoxyphenoxy)-6-[(4-nitrophenyl)methyl]-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 46072280
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-pyrrolidin-1-ylpyrimidine
CID 154575798

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidine?
The IUPAC name of 4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidine (CID 134156687) is 4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidine?
The canonical SMILES for 4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidine is O=[N+]([O-])c1ccc(CN2CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC2)cc1.
What is the InChIKey of 4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidine?
The InChIKey is KQLWSSDYPGXCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O2/c31-30(32)20-7-5-19(6-8-20)18-26-13-15-28(16-14-26)22-17-21(27-9-1-2-10-27)24-23(25-22)29-11-3-4-12-29/h5-8,17H,1-4,9-16,18H2.
What are the key properties of 4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidine?
4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidine has a molecular weight of 437.55 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 134156687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).