4-(4-benzhydrylpiperazin-1-yl)-6-phenyl-2-pyridin-3-ylpyrimidine

C32H29N5 — CID 5233564

IUPAC4-(4-benzhydrylpiperazin-1-yl)-6-phenyl-2-pyridin-3-ylpyrimidine
SMILESc1ccc(-c2cc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)nc(-c3cccnc3)n2)cc1
InChIInChI=1S/C32H29N5/c1-4-11-25(12-5-1)29-23-30(35-32(34-29)28-17-10-18-33-24-28)36-19-21-37(22-20-36)31(26-13-6-2-7-14-26)27-15-8-3-9-16-27/h1-18,23-24,31H,19-22H2
InChIKeyHJQMRDUWIHPUKG-UHFFFAOYSA-N
MW483.62 g/mol
LogP6.12
Rot. Bonds6

About 4-(4-benzhydrylpiperazin-1-yl)-6-phenyl-2-pyridin-3-ylpyrimidine

4-(4-benzhydrylpiperazin-1-yl)-6-phenyl-2-pyridin-3-ylpyrimidine (PubChem CID 5233564) has the molecular formula C32H29N5 and a molecular weight of 483.62 g/mol. Its IUPAC name is 4-(4-benzhydrylpiperazin-1-yl)-6-phenyl-2-pyridin-3-ylpyrimidine.

Molecular Properties

Compound Name4-(4-benzhydrylpiperazin-1-yl)-6-phenyl-2-pyridin-3-ylpyrimidine
PubChem CID5233564
Molecular FormulaC32H29N5
Molecular Weight483.62 g/mol
Exact Mass483.24
IUPAC Name4-(4-benzhydrylpiperazin-1-yl)-6-phenyl-2-pyridin-3-ylpyrimidine
SMILESc1ccc(-c2cc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)nc(-c3cccnc3)n2)cc1
InChIInChI=1S/C32H29N5/c1-4-11-25(12-5-1)29-23-30(35-32(34-29)28-17-10-18-33-24-28)36-19-21-37(22-20-36)31(26-13-6-2-7-14-26)27-15-8-3-9-16-27/h1-18,23-24,31H,19-22H2
InChIKeyHJQMRDUWIHPUKG-UHFFFAOYSA-N
XLogP6.12
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.62
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzhydrylpiperazin-1-yl)-6-phenyl-2-pyridin-3-ylpyrimidine?
The IUPAC name of 4-(4-benzhydrylpiperazin-1-yl)-6-phenyl-2-pyridin-3-ylpyrimidine (CID 5233564) is 4-(4-benzhydrylpiperazin-1-yl)-6-phenyl-2-pyridin-3-ylpyrimidine.
What is the SMILES notation for 4-(4-benzhydrylpiperazin-1-yl)-6-phenyl-2-pyridin-3-ylpyrimidine?
The canonical SMILES for 4-(4-benzhydrylpiperazin-1-yl)-6-phenyl-2-pyridin-3-ylpyrimidine is c1ccc(-c2cc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)nc(-c3cccnc3)n2)cc1.
What is the InChIKey of 4-(4-benzhydrylpiperazin-1-yl)-6-phenyl-2-pyridin-3-ylpyrimidine?
The InChIKey is HJQMRDUWIHPUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5/c1-4-11-25(12-5-1)29-23-30(35-32(34-29)28-17-10-18-33-24-28)36-19-21-37(22-20-36)31(26-13-6-2-7-14-26)27-15-8-3-9-16-27/h1-18,23-24,31H,19-22H2.
What are the key properties of 4-(4-benzhydrylpiperazin-1-yl)-6-phenyl-2-pyridin-3-ylpyrimidine?
4-(4-benzhydrylpiperazin-1-yl)-6-phenyl-2-pyridin-3-ylpyrimidine has a molecular weight of 483.62 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzhydrylpiperazin-1-yl)-6-phenyl-2-pyridin-3-ylpyrimidine is sourced from PubChem (CID 5233564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).