1-(2-chloro-5-methylpyrimidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine

C13H18ClN3 — CID 79072823

IUPAC1-(2-chloro-5-methylpyrimidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
SMILESCc1cnc(Cl)nc1N1CCCC2CCCC21
InChIInChI=1S/C13H18ClN3/c1-9-8-15-13(14)16-12(9)17-7-3-5-10-4-2-6-11(10)17/h8,10-11H,2-7H2,1H3
InChIKeyWWDFNEWPZAGOHW-UHFFFAOYSA-N
MW251.76 g/mol
LogP3.21
Rot. Bonds1

About 1-(2-chloro-5-methylpyrimidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine

1-(2-chloro-5-methylpyrimidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine (PubChem CID 79072823) has the molecular formula C13H18ClN3 and a molecular weight of 251.76 g/mol. Its IUPAC name is 1-(2-chloro-5-methylpyrimidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine.

Molecular Properties

Compound Name1-(2-chloro-5-methylpyrimidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
PubChem CID79072823
Molecular FormulaC13H18ClN3
Molecular Weight251.76 g/mol
Exact Mass251.12
IUPAC Name1-(2-chloro-5-methylpyrimidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
SMILESCc1cnc(Cl)nc1N1CCCC2CCCC21
InChIInChI=1S/C13H18ClN3/c1-9-8-15-13(14)16-12(9)17-7-3-5-10-4-2-6-11(10)17/h8,10-11H,2-7H2,1H3
InChIKeyWWDFNEWPZAGOHW-UHFFFAOYSA-N
XLogP3.21
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(2-chloro-5-methylpyrimidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-methylpyrimidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine?
The IUPAC name of 1-(2-chloro-5-methylpyrimidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine (CID 79072823) is 1-(2-chloro-5-methylpyrimidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine.
What is the SMILES notation for 1-(2-chloro-5-methylpyrimidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine?
The canonical SMILES for 1-(2-chloro-5-methylpyrimidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine is Cc1cnc(Cl)nc1N1CCCC2CCCC21.
What is the InChIKey of 1-(2-chloro-5-methylpyrimidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine?
The InChIKey is WWDFNEWPZAGOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3/c1-9-8-15-13(14)16-12(9)17-7-3-5-10-4-2-6-11(10)17/h8,10-11H,2-7H2,1H3.
What are the key properties of 1-(2-chloro-5-methylpyrimidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine?
1-(2-chloro-5-methylpyrimidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine has a molecular weight of 251.76 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-methylpyrimidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine is sourced from PubChem (CID 79072823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).