3-bromo-2-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-5,7-dimethylimidazo[1,2-a]pyrimidine

C16H23BrN4 — CID 7042307

IUPAC3-bromo-2-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-5,7-dimethylimidazo[1,2-a]pyrimidine
SMILESCc1cc(C)n2c(Br)c(CN3C[C@H](C)C[C@H](C)C3)nc2n1
InChIInChI=1S/C16H23BrN4/c1-10-5-11(2)8-20(7-10)9-14-15(17)21-13(4)6-12(3)18-16(21)19-14/h6,10-11H,5,7-9H2,1-4H3/t10-,11+
InChIKeyIBGJMJPNHBQYAM-PHIMTYICSA-N
MW351.29 g/mol
LogP3.59
Rot. Bonds2

About 3-bromo-2-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-5,7-dimethylimidazo[1,2-a]pyrimidine

3-bromo-2-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-5,7-dimethylimidazo[1,2-a]pyrimidine (PubChem CID 7042307) has the molecular formula C16H23BrN4 and a molecular weight of 351.29 g/mol. Its IUPAC name is 3-bromo-2-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-5,7-dimethylimidazo[1,2-a]pyrimidine.

Molecular Properties

Compound Name3-bromo-2-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-5,7-dimethylimidazo[1,2-a]pyrimidine
PubChem CID7042307
Molecular FormulaC16H23BrN4
Molecular Weight351.29 g/mol
Exact Mass350.11
IUPAC Name3-bromo-2-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-5,7-dimethylimidazo[1,2-a]pyrimidine
SMILESCc1cc(C)n2c(Br)c(CN3C[C@H](C)C[C@H](C)C3)nc2n1
InChIInChI=1S/C16H23BrN4/c1-10-5-11(2)8-20(7-10)9-14-15(17)21-13(4)6-12(3)18-16(21)19-14/h6,10-11H,5,7-9H2,1-4H3/t10-,11+
InChIKeyIBGJMJPNHBQYAM-PHIMTYICSA-N
XLogP3.59
TPSA33.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-5,7-dimethylimidazo[1,2-a]pyrimidine?
The IUPAC name of 3-bromo-2-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-5,7-dimethylimidazo[1,2-a]pyrimidine (CID 7042307) is 3-bromo-2-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-5,7-dimethylimidazo[1,2-a]pyrimidine.
What is the SMILES notation for 3-bromo-2-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-5,7-dimethylimidazo[1,2-a]pyrimidine?
The canonical SMILES for 3-bromo-2-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-5,7-dimethylimidazo[1,2-a]pyrimidine is Cc1cc(C)n2c(Br)c(CN3C[C@H](C)C[C@H](C)C3)nc2n1.
What is the InChIKey of 3-bromo-2-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-5,7-dimethylimidazo[1,2-a]pyrimidine?
The InChIKey is IBGJMJPNHBQYAM-PHIMTYICSA-N. The full InChI is InChI=1S/C16H23BrN4/c1-10-5-11(2)8-20(7-10)9-14-15(17)21-13(4)6-12(3)18-16(21)19-14/h6,10-11H,5,7-9H2,1-4H3/t10-,11+.
What are the key properties of 3-bromo-2-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-5,7-dimethylimidazo[1,2-a]pyrimidine?
3-bromo-2-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-5,7-dimethylimidazo[1,2-a]pyrimidine has a molecular weight of 351.29 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-5,7-dimethylimidazo[1,2-a]pyrimidine is sourced from PubChem (CID 7042307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).