4-(4-benzylpiperazin-1-yl)-2-phenyl-6-(5-phenyl-3-pyridinyl)pyrimidine

C32H29N5 — CID 4069661

IUPAC4-(4-benzylpiperazin-1-yl)-2-phenyl-6-(5-phenyl-3-pyridinyl)pyrimidine
SMILESc1ccc(CN2CCN(c3cc(-c4cncc(-c5ccccc5)c4)nc(-c4ccccc4)n3)CC2)cc1
InChIInChI=1S/C32H29N5/c1-4-10-25(11-5-1)24-36-16-18-37(19-17-36)31-21-30(34-32(35-31)27-14-8-3-9-15-27)29-20-28(22-33-23-29)26-12-6-2-7-13-26/h1-15,20-23H,16-19,24H2
InChIKeyQBLCGKFTFHBXAS-UHFFFAOYSA-N
MW483.62 g/mol
LogP6.19
Rot. Bonds6

About 4-(4-benzylpiperazin-1-yl)-2-phenyl-6-(5-phenyl-3-pyridinyl)pyrimidine

4-(4-benzylpiperazin-1-yl)-2-phenyl-6-(5-phenyl-3-pyridinyl)pyrimidine (PubChem CID 4069661) has the molecular formula C32H29N5 and a molecular weight of 483.62 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-2-phenyl-6-(5-phenyl-3-pyridinyl)pyrimidine.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-2-phenyl-6-(5-phenyl-3-pyridinyl)pyrimidine
PubChem CID4069661
Molecular FormulaC32H29N5
Molecular Weight483.62 g/mol
Exact Mass483.24
IUPAC Name4-(4-benzylpiperazin-1-yl)-2-phenyl-6-(5-phenyl-3-pyridinyl)pyrimidine
SMILESc1ccc(CN2CCN(c3cc(-c4cncc(-c5ccccc5)c4)nc(-c4ccccc4)n3)CC2)cc1
InChIInChI=1S/C32H29N5/c1-4-10-25(11-5-1)24-36-16-18-37(19-17-36)31-21-30(34-32(35-31)27-14-8-3-9-15-27)29-20-28(22-33-23-29)26-12-6-2-7-13-26/h1-15,20-23H,16-19,24H2
InChIKeyQBLCGKFTFHBXAS-UHFFFAOYSA-N
XLogP6.19
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 ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-2-phenyl-6-(5-phenyl-3-pyridinyl)pyrimidine?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-2-phenyl-6-(5-phenyl-3-pyridinyl)pyrimidine (CID 4069661) is 4-(4-benzylpiperazin-1-yl)-2-phenyl-6-(5-phenyl-3-pyridinyl)pyrimidine.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-2-phenyl-6-(5-phenyl-3-pyridinyl)pyrimidine?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-2-phenyl-6-(5-phenyl-3-pyridinyl)pyrimidine is c1ccc(CN2CCN(c3cc(-c4cncc(-c5ccccc5)c4)nc(-c4ccccc4)n3)CC2)cc1.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-2-phenyl-6-(5-phenyl-3-pyridinyl)pyrimidine?
The InChIKey is QBLCGKFTFHBXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5/c1-4-10-25(11-5-1)24-36-16-18-37(19-17-36)31-21-30(34-32(35-31)27-14-8-3-9-15-27)29-20-28(22-33-23-29)26-12-6-2-7-13-26/h1-15,20-23H,16-19,24H2.
What are the key properties of 4-(4-benzylpiperazin-1-yl)-2-phenyl-6-(5-phenyl-3-pyridinyl)pyrimidine?
4-(4-benzylpiperazin-1-yl)-2-phenyl-6-(5-phenyl-3-pyridinyl)pyrimidine has a molecular weight of 483.62 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-2-phenyl-6-(5-phenyl-3-pyridinyl)pyrimidine is sourced from PubChem (CID 4069661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).