(3aS)-5-pyrimidin-2-yl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;hydrochloride

C11H16ClN3 — CID 170309280

IUPAC(3aS)-5-pyrimidin-2-yl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;hydrochloride
SMILESCl.c1cnc(C2CC3CNC[C@H]3C2)nc1
InChIInChI=1S/C11H15N3.ClH/c1-2-13-11(14-3-1)8-4-9-6-12-7-10(9)5-8;/h1-3,8-10,12H,4-7H2;1H/t8?,9-,10?;/m1./s1
InChIKeyFHVZJEKMORVLKU-HNXHQNDXSA-N
MW225.72 g/mol
LogP1.61
Rot. Bonds1

About (3aS)-5-pyrimidin-2-yl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;hydrochloride

(3aS)-5-pyrimidin-2-yl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;hydrochloride (PubChem CID 170309280) has the molecular formula C11H16ClN3 and a molecular weight of 225.72 g/mol. Its IUPAC name is (3aS)-5-pyrimidin-2-yl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;hydrochloride.

Molecular Properties

Compound Name(3aS)-5-pyrimidin-2-yl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;hydrochloride
PubChem CID170309280
Molecular FormulaC11H16ClN3
Molecular Weight225.72 g/mol
Exact Mass225.10
IUPAC Name(3aS)-5-pyrimidin-2-yl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;hydrochloride
SMILESCl.c1cnc(C2CC3CNC[C@H]3C2)nc1
InChIInChI=1S/C11H15N3.ClH/c1-2-13-11(14-3-1)8-4-9-6-12-7-10(9)5-8;/h1-3,8-10,12H,4-7H2;1H/t8?,9-,10?;/m1./s1
InChIKeyFHVZJEKMORVLKU-HNXHQNDXSA-N
XLogP1.61
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3,5,7-tri(pyrimidin-2-yl)cyclooctyl]pyrimidine
CID 58652019
2-[(3R)-piperidin-3-yl]pyrimidine
CID 86328129
3-azabicyclo[3.1.0]hexane;dihydrochloride
CID 140512684
2-cyclobutylpyrimidine
CID 18329571
(3aR,6aS)-5-[(3-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660794
5-naphthalen-2-yl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;hydrochloride
CID 155345745
3-(azetidin-3-yl)-2-bromopyridine;dihydrochloride
CID 146082229
2-(azetidin-3-yl)-4-methylpyrimidine;dihydrochloride
CID 71298998
5-(3,4-dichlorophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
CID 155345646
(3aS,6aR)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 96640188
4-pyrimidin-2-ylcyclohexan-1-ol
CID 19863149
5-(3-chlorophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
CID 115033115

Frequently Asked Questions

What is the IUPAC name of (3aS)-5-pyrimidin-2-yl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;hydrochloride?
The IUPAC name of (3aS)-5-pyrimidin-2-yl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;hydrochloride (CID 170309280) is (3aS)-5-pyrimidin-2-yl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;hydrochloride.
What is the SMILES notation for (3aS)-5-pyrimidin-2-yl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;hydrochloride?
The canonical SMILES for (3aS)-5-pyrimidin-2-yl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;hydrochloride is Cl.c1cnc(C2CC3CNC[C@H]3C2)nc1.
What is the InChIKey of (3aS)-5-pyrimidin-2-yl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;hydrochloride?
The InChIKey is FHVZJEKMORVLKU-HNXHQNDXSA-N. The full InChI is InChI=1S/C11H15N3.ClH/c1-2-13-11(14-3-1)8-4-9-6-12-7-10(9)5-8;/h1-3,8-10,12H,4-7H2;1H/t8?,9-,10?;/m1./s1.
What are the key properties of (3aS)-5-pyrimidin-2-yl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;hydrochloride?
(3aS)-5-pyrimidin-2-yl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;hydrochloride has a molecular weight of 225.72 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-5-pyrimidin-2-yl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;hydrochloride is sourced from PubChem (CID 170309280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).