N-(1-benzylpiperidin-4-yl)-6-(5-bromo-3-pyridinyl)-2-phenylpyrimidin-4-amine

C27H26BrN5 — CID 4548883

IUPACN-(1-benzylpiperidin-4-yl)-6-(5-bromo-3-pyridinyl)-2-phenylpyrimidin-4-amine
SMILESBrc1cncc(-c2cc(NC3CCN(Cc4ccccc4)CC3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C27H26BrN5/c28-23-15-22(17-29-18-23)25-16-26(32-27(31-25)21-9-5-2-6-10-21)30-24-11-13-33(14-12-24)19-20-7-3-1-4-8-20/h1-10,15-18,24H,11-14,19H2,(H,30,31,32)
InChIKeyLHJAPPWUZQXPCL-UHFFFAOYSA-N
MW500.44 g/mol
LogP6.04
Rot. Bonds6

About N-(1-benzylpiperidin-4-yl)-6-(5-bromo-3-pyridinyl)-2-phenylpyrimidin-4-amine

N-(1-benzylpiperidin-4-yl)-6-(5-bromo-3-pyridinyl)-2-phenylpyrimidin-4-amine (PubChem CID 4548883) has the molecular formula C27H26BrN5 and a molecular weight of 500.44 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-6-(5-bromo-3-pyridinyl)-2-phenylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-6-(5-bromo-3-pyridinyl)-2-phenylpyrimidin-4-amine
PubChem CID4548883
Molecular FormulaC27H26BrN5
Molecular Weight500.44 g/mol
Exact Mass499.14
IUPAC NameN-(1-benzylpiperidin-4-yl)-6-(5-bromo-3-pyridinyl)-2-phenylpyrimidin-4-amine
SMILESBrc1cncc(-c2cc(NC3CCN(Cc4ccccc4)CC3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C27H26BrN5/c28-23-15-22(17-29-18-23)25-16-26(32-27(31-25)21-9-5-2-6-10-21)30-24-11-13-33(14-12-24)19-20-7-3-1-4-8-20/h1-10,15-18,24H,11-14,19H2,(H,30,31,32)
InChIKeyLHJAPPWUZQXPCL-UHFFFAOYSA-N
XLogP6.04
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.44
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-6-(5-bromo-3-pyridinyl)-2-phenylpyrimidin-4-amine?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-6-(5-bromo-3-pyridinyl)-2-phenylpyrimidin-4-amine (CID 4548883) is N-(1-benzylpiperidin-4-yl)-6-(5-bromo-3-pyridinyl)-2-phenylpyrimidin-4-amine.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-6-(5-bromo-3-pyridinyl)-2-phenylpyrimidin-4-amine?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-6-(5-bromo-3-pyridinyl)-2-phenylpyrimidin-4-amine is Brc1cncc(-c2cc(NC3CCN(Cc4ccccc4)CC3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-6-(5-bromo-3-pyridinyl)-2-phenylpyrimidin-4-amine?
The InChIKey is LHJAPPWUZQXPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN5/c28-23-15-22(17-29-18-23)25-16-26(32-27(31-25)21-9-5-2-6-10-21)30-24-11-13-33(14-12-24)19-20-7-3-1-4-8-20/h1-10,15-18,24H,11-14,19H2,(H,30,31,32).
What are the key properties of N-(1-benzylpiperidin-4-yl)-6-(5-bromo-3-pyridinyl)-2-phenylpyrimidin-4-amine?
N-(1-benzylpiperidin-4-yl)-6-(5-bromo-3-pyridinyl)-2-phenylpyrimidin-4-amine has a molecular weight of 500.44 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-6-(5-bromo-3-pyridinyl)-2-phenylpyrimidin-4-amine is sourced from PubChem (CID 4548883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).