2-[3-(4-bromophenyl)propyl]-4-[3-[2-[(3R,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidine

C27H32BrN3 — CID 58199725

IUPAC2-[3-(4-bromophenyl)propyl]-4-[3-[2-[(3R,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidine
SMILESC[C@H]1CNCC[C@H]1CCc1cccc(-c2ccnc(CCCc3ccc(Br)cc3)n2)c1
InChIInChI=1S/C27H32BrN3/c1-20-19-29-16-14-23(20)11-8-22-5-2-6-24(18-22)26-15-17-30-27(31-26)7-3-4-21-9-12-25(28)13-10-21/h2,5-6,9-10,12-13,15,17-18,20,23,29H,3-4,7-8,11,14,16,19H2,1H3/t20-,23+/m0/s1
InChIKeyZJGGDBCBUKJMDE-NZQKXSOJSA-N
MW478.48 g/mol
LogP6.26
Rot. Bonds8

About 2-[3-(4-bromophenyl)propyl]-4-[3-[2-[(3R,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidine

2-[3-(4-bromophenyl)propyl]-4-[3-[2-[(3R,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidine (PubChem CID 58199725) has the molecular formula C27H32BrN3 and a molecular weight of 478.48 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)propyl]-4-[3-[2-[(3R,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidine.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)propyl]-4-[3-[2-[(3R,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidine
PubChem CID58199725
Molecular FormulaC27H32BrN3
Molecular Weight478.48 g/mol
Exact Mass477.18
IUPAC Name2-[3-(4-bromophenyl)propyl]-4-[3-[2-[(3R,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidine
SMILESC[C@H]1CNCC[C@H]1CCc1cccc(-c2ccnc(CCCc3ccc(Br)cc3)n2)c1
InChIInChI=1S/C27H32BrN3/c1-20-19-29-16-14-23(20)11-8-22-5-2-6-24(18-22)26-15-17-30-27(31-26)7-3-4-21-9-12-25(28)13-10-21/h2,5-6,9-10,12-13,15,17-18,20,23,29H,3-4,7-8,11,14,16,19H2,1H3/t20-,23+/m0/s1
InChIKeyZJGGDBCBUKJMDE-NZQKXSOJSA-N
XLogP6.26
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.48
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)propyl]-4-[3-[2-[(3R,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidine?
The IUPAC name of 2-[3-(4-bromophenyl)propyl]-4-[3-[2-[(3R,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidine (CID 58199725) is 2-[3-(4-bromophenyl)propyl]-4-[3-[2-[(3R,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidine.
What is the SMILES notation for 2-[3-(4-bromophenyl)propyl]-4-[3-[2-[(3R,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidine?
The canonical SMILES for 2-[3-(4-bromophenyl)propyl]-4-[3-[2-[(3R,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidine is C[C@H]1CNCC[C@H]1CCc1cccc(-c2ccnc(CCCc3ccc(Br)cc3)n2)c1.
What is the InChIKey of 2-[3-(4-bromophenyl)propyl]-4-[3-[2-[(3R,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidine?
The InChIKey is ZJGGDBCBUKJMDE-NZQKXSOJSA-N. The full InChI is InChI=1S/C27H32BrN3/c1-20-19-29-16-14-23(20)11-8-22-5-2-6-24(18-22)26-15-17-30-27(31-26)7-3-4-21-9-12-25(28)13-10-21/h2,5-6,9-10,12-13,15,17-18,20,23,29H,3-4,7-8,11,14,16,19H2,1H3/t20-,23+/m0/s1.
What are the key properties of 2-[3-(4-bromophenyl)propyl]-4-[3-[2-[(3R,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidine?
2-[3-(4-bromophenyl)propyl]-4-[3-[2-[(3R,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidine has a molecular weight of 478.48 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)propyl]-4-[3-[2-[(3R,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidine is sourced from PubChem (CID 58199725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).