5-benzyl-2-[4-[[2-(1H-pyrazol-4-yl)phenyl]methyl]piperazin-1-yl]pyrimidine

C25H26N6 — CID 51346830

IUPAC5-benzyl-2-[4-[[2-(1H-pyrazol-4-yl)phenyl]methyl]piperazin-1-yl]pyrimidine
SMILESc1ccc(Cc2cnc(N3CCN(Cc4ccccc4-c4cn[nH]c4)CC3)nc2)cc1
InChIInChI=1S/C25H26N6/c1-2-6-20(7-3-1)14-21-15-26-25(27-16-21)31-12-10-30(11-13-31)19-22-8-4-5-9-24(22)23-17-28-29-18-23/h1-9,15-18H,10-14,19H2,(H,28,29)
InChIKeyIRPXJDZQUXFKLZ-UHFFFAOYSA-N
MW410.53 g/mol
LogP3.78
Rot. Bonds6

About 5-benzyl-2-[4-[[2-(1H-pyrazol-4-yl)phenyl]methyl]piperazin-1-yl]pyrimidine

5-benzyl-2-[4-[[2-(1H-pyrazol-4-yl)phenyl]methyl]piperazin-1-yl]pyrimidine (PubChem CID 51346830) has the molecular formula C25H26N6 and a molecular weight of 410.53 g/mol. Its IUPAC name is 5-benzyl-2-[4-[[2-(1H-pyrazol-4-yl)phenyl]methyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-benzyl-2-[4-[[2-(1H-pyrazol-4-yl)phenyl]methyl]piperazin-1-yl]pyrimidine
PubChem CID51346830
Molecular FormulaC25H26N6
Molecular Weight410.53 g/mol
Exact Mass410.22
IUPAC Name5-benzyl-2-[4-[[2-(1H-pyrazol-4-yl)phenyl]methyl]piperazin-1-yl]pyrimidine
SMILESc1ccc(Cc2cnc(N3CCN(Cc4ccccc4-c4cn[nH]c4)CC3)nc2)cc1
InChIInChI=1S/C25H26N6/c1-2-6-20(7-3-1)14-21-15-26-25(27-16-21)31-12-10-30(11-13-31)19-22-8-4-5-9-24(22)23-17-28-29-18-23/h1-9,15-18H,10-14,19H2,(H,28,29)
InChIKeyIRPXJDZQUXFKLZ-UHFFFAOYSA-N
XLogP3.78
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[4-[[2-(1H-pyrazol-4-yl)phenyl]methyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 5-benzyl-2-[4-[[2-(1H-pyrazol-4-yl)phenyl]methyl]piperazin-1-yl]pyrimidine (CID 51346830) is 5-benzyl-2-[4-[[2-(1H-pyrazol-4-yl)phenyl]methyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 5-benzyl-2-[4-[[2-(1H-pyrazol-4-yl)phenyl]methyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 5-benzyl-2-[4-[[2-(1H-pyrazol-4-yl)phenyl]methyl]piperazin-1-yl]pyrimidine is c1ccc(Cc2cnc(N3CCN(Cc4ccccc4-c4cn[nH]c4)CC3)nc2)cc1.
What is the InChIKey of 5-benzyl-2-[4-[[2-(1H-pyrazol-4-yl)phenyl]methyl]piperazin-1-yl]pyrimidine?
The InChIKey is IRPXJDZQUXFKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6/c1-2-6-20(7-3-1)14-21-15-26-25(27-16-21)31-12-10-30(11-13-31)19-22-8-4-5-9-24(22)23-17-28-29-18-23/h1-9,15-18H,10-14,19H2,(H,28,29).
What are the key properties of 5-benzyl-2-[4-[[2-(1H-pyrazol-4-yl)phenyl]methyl]piperazin-1-yl]pyrimidine?
5-benzyl-2-[4-[[2-(1H-pyrazol-4-yl)phenyl]methyl]piperazin-1-yl]pyrimidine has a molecular weight of 410.53 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[4-[[2-(1H-pyrazol-4-yl)phenyl]methyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 51346830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).