4-(4-benzylpiperidin-1-yl)-6-(5-bromoquinolin-8-yl)oxypyrimidin-5-amine

C25H24BrN5O — CID 19139513

IUPAC4-(4-benzylpiperidin-1-yl)-6-(5-bromoquinolin-8-yl)oxypyrimidin-5-amine
SMILESNc1c(Oc2ccc(Br)c3cccnc23)ncnc1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H24BrN5O/c26-20-8-9-21(23-19(20)7-4-12-28-23)32-25-22(27)24(29-16-30-25)31-13-10-18(11-14-31)15-17-5-2-1-3-6-17/h1-9,12,16,18H,10-11,13-15,27H2
InChIKeyBHANGSPMHNXWNQ-UHFFFAOYSA-N
MW490.41 g/mol
LogP5.62
Rot. Bonds5

About 4-(4-benzylpiperidin-1-yl)-6-(5-bromoquinolin-8-yl)oxypyrimidin-5-amine

4-(4-benzylpiperidin-1-yl)-6-(5-bromoquinolin-8-yl)oxypyrimidin-5-amine (PubChem CID 19139513) has the molecular formula C25H24BrN5O and a molecular weight of 490.41 g/mol. Its IUPAC name is 4-(4-benzylpiperidin-1-yl)-6-(5-bromoquinolin-8-yl)oxypyrimidin-5-amine.

Molecular Properties

Compound Name4-(4-benzylpiperidin-1-yl)-6-(5-bromoquinolin-8-yl)oxypyrimidin-5-amine
PubChem CID19139513
Molecular FormulaC25H24BrN5O
Molecular Weight490.41 g/mol
Exact Mass489.12
IUPAC Name4-(4-benzylpiperidin-1-yl)-6-(5-bromoquinolin-8-yl)oxypyrimidin-5-amine
SMILESNc1c(Oc2ccc(Br)c3cccnc23)ncnc1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H24BrN5O/c26-20-8-9-21(23-19(20)7-4-12-28-23)32-25-22(27)24(29-16-30-25)31-13-10-18(11-14-31)15-17-5-2-1-3-6-17/h1-9,12,16,18H,10-11,13-15,27H2
InChIKeyBHANGSPMHNXWNQ-UHFFFAOYSA-N
XLogP5.62
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.41
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperidin-1-yl)-6-(5-bromoquinolin-8-yl)oxypyrimidin-5-amine?
The IUPAC name of 4-(4-benzylpiperidin-1-yl)-6-(5-bromoquinolin-8-yl)oxypyrimidin-5-amine (CID 19139513) is 4-(4-benzylpiperidin-1-yl)-6-(5-bromoquinolin-8-yl)oxypyrimidin-5-amine.
What is the SMILES notation for 4-(4-benzylpiperidin-1-yl)-6-(5-bromoquinolin-8-yl)oxypyrimidin-5-amine?
The canonical SMILES for 4-(4-benzylpiperidin-1-yl)-6-(5-bromoquinolin-8-yl)oxypyrimidin-5-amine is Nc1c(Oc2ccc(Br)c3cccnc23)ncnc1N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 4-(4-benzylpiperidin-1-yl)-6-(5-bromoquinolin-8-yl)oxypyrimidin-5-amine?
The InChIKey is BHANGSPMHNXWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN5O/c26-20-8-9-21(23-19(20)7-4-12-28-23)32-25-22(27)24(29-16-30-25)31-13-10-18(11-14-31)15-17-5-2-1-3-6-17/h1-9,12,16,18H,10-11,13-15,27H2.
What are the key properties of 4-(4-benzylpiperidin-1-yl)-6-(5-bromoquinolin-8-yl)oxypyrimidin-5-amine?
4-(4-benzylpiperidin-1-yl)-6-(5-bromoquinolin-8-yl)oxypyrimidin-5-amine has a molecular weight of 490.41 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperidin-1-yl)-6-(5-bromoquinolin-8-yl)oxypyrimidin-5-amine is sourced from PubChem (CID 19139513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).