2-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]pyrimidine

C27H31BrN4 — CID 71174197

IUPAC2-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]pyrimidine
SMILESBrc1ccc(CN2CCC(C3(c4ccccc4)CCCN(c4ncccn4)C3)CC2)cc1
InChIInChI=1S/C27H31BrN4/c28-25-10-8-22(9-11-25)20-31-18-12-24(13-19-31)27(23-6-2-1-3-7-23)14-4-17-32(21-27)26-29-15-5-16-30-26/h1-3,5-11,15-16,24H,4,12-14,17-21H2
InChIKeyHUOHEZFKTGGSOR-UHFFFAOYSA-N
MW491.48 g/mol
LogP5.69
Rot. Bonds5

About 2-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]pyrimidine

2-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]pyrimidine (PubChem CID 71174197) has the molecular formula C27H31BrN4 and a molecular weight of 491.48 g/mol. Its IUPAC name is 2-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]pyrimidine
PubChem CID71174197
Molecular FormulaC27H31BrN4
Molecular Weight491.48 g/mol
Exact Mass490.17
IUPAC Name2-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]pyrimidine
SMILESBrc1ccc(CN2CCC(C3(c4ccccc4)CCCN(c4ncccn4)C3)CC2)cc1
InChIInChI=1S/C27H31BrN4/c28-25-10-8-22(9-11-25)20-31-18-12-24(13-19-31)27(23-6-2-1-3-7-23)14-4-17-32(21-27)26-29-15-5-16-30-26/h1-3,5-11,15-16,24H,4,12-14,17-21H2
InChIKeyHUOHEZFKTGGSOR-UHFFFAOYSA-N
XLogP5.69
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.48
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-N,3-diphenylpiperidine-1-carboxamide
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CID 97404201
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CID 97483918
(1R,5S)-1-phenyl-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexane
CID 123465502
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CID 134072499
3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-(2-methoxyethyl)-3-phenylpiperidine-2,6-dione
CID 44580860
4-bromo-1-[(4-bromophenyl)methyl]piperidine
CID 80680051
1-[(4-bromophenyl)methyl]-N-cyclopentylpiperidin-4-amine
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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]pyrimidine?
The IUPAC name of 2-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]pyrimidine (CID 71174197) is 2-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]pyrimidine.
What is the SMILES notation for 2-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]pyrimidine?
The canonical SMILES for 2-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]pyrimidine is Brc1ccc(CN2CCC(C3(c4ccccc4)CCCN(c4ncccn4)C3)CC2)cc1.
What is the InChIKey of 2-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]pyrimidine?
The InChIKey is HUOHEZFKTGGSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrN4/c28-25-10-8-22(9-11-25)20-31-18-12-24(13-19-31)27(23-6-2-1-3-7-23)14-4-17-32(21-27)26-29-15-5-16-30-26/h1-3,5-11,15-16,24H,4,12-14,17-21H2.
What are the key properties of 2-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]pyrimidine?
2-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]pyrimidine has a molecular weight of 491.48 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]pyrimidine is sourced from PubChem (CID 71174197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).