5-bromo-4-chloro-2-piperidin-1-yl-6-propan-2-ylpyrimidine

C12H17BrClN3 — CID 66293005

IUPAC5-bromo-4-chloro-2-piperidin-1-yl-6-propan-2-ylpyrimidine
SMILESCC(C)c1nc(N2CCCCC2)nc(Cl)c1Br
InChIInChI=1S/C12H17BrClN3/c1-8(2)10-9(13)11(14)16-12(15-10)17-6-4-3-5-7-17/h8H,3-7H2,1-2H3
InChIKeyANJDNXIMKXJMHL-UHFFFAOYSA-N
MW318.65 g/mol
LogP4.01
Rot. Bonds2

About 5-bromo-4-chloro-2-piperidin-1-yl-6-propan-2-ylpyrimidine

5-bromo-4-chloro-2-piperidin-1-yl-6-propan-2-ylpyrimidine (PubChem CID 66293005) has the molecular formula C12H17BrClN3 and a molecular weight of 318.65 g/mol. Its IUPAC name is 5-bromo-4-chloro-2-piperidin-1-yl-6-propan-2-ylpyrimidine.

Molecular Properties

Compound Name5-bromo-4-chloro-2-piperidin-1-yl-6-propan-2-ylpyrimidine
PubChem CID66293005
Molecular FormulaC12H17BrClN3
Molecular Weight318.65 g/mol
Exact Mass317.03
IUPAC Name5-bromo-4-chloro-2-piperidin-1-yl-6-propan-2-ylpyrimidine
SMILESCC(C)c1nc(N2CCCCC2)nc(Cl)c1Br
InChIInChI=1S/C12H17BrClN3/c1-8(2)10-9(13)11(14)16-12(15-10)17-6-4-3-5-7-17/h8H,3-7H2,1-2H3
InChIKeyANJDNXIMKXJMHL-UHFFFAOYSA-N
XLogP4.01
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.65
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-2-piperidin-1-yl-6-propan-2-ylpyrimidine?
The IUPAC name of 5-bromo-4-chloro-2-piperidin-1-yl-6-propan-2-ylpyrimidine (CID 66293005) is 5-bromo-4-chloro-2-piperidin-1-yl-6-propan-2-ylpyrimidine.
What is the SMILES notation for 5-bromo-4-chloro-2-piperidin-1-yl-6-propan-2-ylpyrimidine?
The canonical SMILES for 5-bromo-4-chloro-2-piperidin-1-yl-6-propan-2-ylpyrimidine is CC(C)c1nc(N2CCCCC2)nc(Cl)c1Br.
What is the InChIKey of 5-bromo-4-chloro-2-piperidin-1-yl-6-propan-2-ylpyrimidine?
The InChIKey is ANJDNXIMKXJMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClN3/c1-8(2)10-9(13)11(14)16-12(15-10)17-6-4-3-5-7-17/h8H,3-7H2,1-2H3.
What are the key properties of 5-bromo-4-chloro-2-piperidin-1-yl-6-propan-2-ylpyrimidine?
5-bromo-4-chloro-2-piperidin-1-yl-6-propan-2-ylpyrimidine has a molecular weight of 318.65 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-2-piperidin-1-yl-6-propan-2-ylpyrimidine is sourced from PubChem (CID 66293005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).