(7aR)-2-(5-ethylpyrimidin-2-yl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine

C14H21N3 — CID 66837618

IUPAC(7aR)-2-(5-ethylpyrimidin-2-yl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine
SMILESCCc1cnc(N2CCC3CCC[C@H]3C2)nc1
InChIInChI=1S/C14H21N3/c1-2-11-8-15-14(16-9-11)17-7-6-12-4-3-5-13(12)10-17/h8-9,12-13H,2-7,10H2,1H3/t12?,13-/m0/s1
InChIKeyBTBJQLNTUIURDZ-ABLWVSNPSA-N
MW231.34 g/mol
LogP2.67
Rot. Bonds2

About (7aR)-2-(5-ethylpyrimidin-2-yl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine

(7aR)-2-(5-ethylpyrimidin-2-yl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine (PubChem CID 66837618) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is (7aR)-2-(5-ethylpyrimidin-2-yl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine.

Molecular Properties

Compound Name(7aR)-2-(5-ethylpyrimidin-2-yl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine
PubChem CID66837618
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name(7aR)-2-(5-ethylpyrimidin-2-yl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine
SMILESCCc1cnc(N2CCC3CCC[C@H]3C2)nc1
InChIInChI=1S/C14H21N3/c1-2-11-8-15-14(16-9-11)17-7-6-12-4-3-5-13(12)10-17/h8-9,12-13H,2-7,10H2,1H3/t12?,13-/m0/s1
InChIKeyBTBJQLNTUIURDZ-ABLWVSNPSA-N
XLogP2.67
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (7aR)-2-(5-ethylpyrimidin-2-yl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine with MolForge

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Related Compounds

(3aS,7aS)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
CID 97402618
1-[(2S,3aR,7aS)-1-methyl-5-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine
CID 97460070
(3aR,7aS)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
CID 97510969
5-ethyl-N-[[(3R)-1-propylpiperidin-3-yl]methyl]pyrimidin-2-amine
CID 97195992
3-cyclopentyl-N-[(2-ethylpyrimidin-5-yl)methyl]-N-methylpropan-1-amine
CID 129613098
2-(4-Fluorocyclohexyl)-5-propan-2-ylpyrimidine
CID 153293106
2-[(3R,4R)-4-(cyclopropylmethyl)-3-fluoropiperidin-1-yl]-5-ethylpyrimidine
CID 158610894
2-[(3S,4S)-4-(cyclopropylmethyl)-3-fluoropiperidin-1-yl]-5-ethylpyrimidine
CID 158610895
5-Ethyl-2-[4-ethyl-3-(trifluoromethyl)piperidin-1-yl]pyrimidine
CID 173105093
5-[1-(3,3,3-Trifluoropropyl)piperidin-4-yl]pyrimidine
CID 174866937
5-[(2R)-pent-4-en-2-yl]-2-piperidin-1-ylpyrimidine
CID 134967795
5-[3-(1-Ethylpiperidin-4-yl)propyl]-2-(trifluoromethyl)pyrimidine
CID 142021054

Frequently Asked Questions

What is the IUPAC name of (7aR)-2-(5-ethylpyrimidin-2-yl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine?
The IUPAC name of (7aR)-2-(5-ethylpyrimidin-2-yl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine (CID 66837618) is (7aR)-2-(5-ethylpyrimidin-2-yl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine.
What is the SMILES notation for (7aR)-2-(5-ethylpyrimidin-2-yl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine?
The canonical SMILES for (7aR)-2-(5-ethylpyrimidin-2-yl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine is CCc1cnc(N2CCC3CCC[C@H]3C2)nc1.
What is the InChIKey of (7aR)-2-(5-ethylpyrimidin-2-yl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine?
The InChIKey is BTBJQLNTUIURDZ-ABLWVSNPSA-N. The full InChI is InChI=1S/C14H21N3/c1-2-11-8-15-14(16-9-11)17-7-6-12-4-3-5-13(12)10-17/h8-9,12-13H,2-7,10H2,1H3/t12?,13-/m0/s1.
What are the key properties of (7aR)-2-(5-ethylpyrimidin-2-yl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine?
(7aR)-2-(5-ethylpyrimidin-2-yl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine has a molecular weight of 231.34 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-2-(5-ethylpyrimidin-2-yl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine is sourced from PubChem (CID 66837618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).