(2S,6R)-4-[(2-ethylpyrimidin-4-yl)methyl]-4-azatricyclo[5.2.2.02,6]undecane

C17H25N3 — CID 56876552

IUPAC(2S,6R)-4-[(2-ethylpyrimidin-4-yl)methyl]-4-azatricyclo[5.2.2.02,6]undecane
SMILESCCc1nccc(CN2C[C@@H]3C4CCC(CC4)[C@@H]3C2)n1
InChIInChI=1S/C17H25N3/c1-2-17-18-8-7-14(19-17)9-20-10-15-12-3-4-13(6-5-12)16(15)11-20/h7-8,12-13,15-16H,2-6,9-11H2,1H3/t12?,13?,15-,16+
InChIKeyFCXWMKHXSQYEDW-ZVCZJPQMSA-N
MW271.41 g/mol
LogP2.91
Rot. Bonds3

About (2S,6R)-4-[(2-ethylpyrimidin-4-yl)methyl]-4-azatricyclo[5.2.2.02,6]undecane

(2S,6R)-4-[(2-ethylpyrimidin-4-yl)methyl]-4-azatricyclo[5.2.2.02,6]undecane (PubChem CID 56876552) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is (2S,6R)-4-[(2-ethylpyrimidin-4-yl)methyl]-4-azatricyclo[5.2.2.02,6]undecane.

Molecular Properties

Compound Name(2S,6R)-4-[(2-ethylpyrimidin-4-yl)methyl]-4-azatricyclo[5.2.2.02,6]undecane
PubChem CID56876552
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC Name(2S,6R)-4-[(2-ethylpyrimidin-4-yl)methyl]-4-azatricyclo[5.2.2.02,6]undecane
SMILESCCc1nccc(CN2C[C@@H]3C4CCC(CC4)[C@@H]3C2)n1
InChIInChI=1S/C17H25N3/c1-2-17-18-8-7-14(19-17)9-20-10-15-12-3-4-13(6-5-12)16(15)11-20/h7-8,12-13,15-16H,2-6,9-11H2,1H3/t12?,13?,15-,16+
InChIKeyFCXWMKHXSQYEDW-ZVCZJPQMSA-N
XLogP2.91
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S,6R)-4-[(2-ethylpyrimidin-4-yl)methyl]-4-azatricyclo[5.2.2.02,6]undecane with MolForge

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Related Compounds

N-ethyl-2-[4-[(2-ethylpyrimidin-4-yl)methyl]piperazin-1-yl]acetamide
CID 77084591
2-ethyl-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]pyrimidine
CID 91779694
(5S)-9-[(2-ethylpyrimidin-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 99935784
2-ethyl-4-[[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyrimidine
CID 72882624
(4aS,8aR)-6-[(2-ethylpyrimidin-4-yl)methyl]-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56898901
(1S,9S)-12-[(2-ethylpyrimidin-4-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 118780988
(4aS,8aR)-6-[(2-ethylpyrimidin-4-yl)methyl]-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56883810
4-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]-2-ethylpyrimidine
CID 77088933
N-[(2-ethylpyrimidin-4-yl)methyl]-N,1,1-trimethylpiperidin-1-ium-4-amine
CID 123362370
2-[1-[(2-ethylpyrimidin-4-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole
CID 77091401
1-(2-ethylpyrimidin-4-yl)-N-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]methanamine
CID 77090196
(1R,5S)-3-[(5-ethyl-2-pyridinyl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octane
CID 77086588

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-[(2-ethylpyrimidin-4-yl)methyl]-4-azatricyclo[5.2.2.02,6]undecane?
The IUPAC name of (2S,6R)-4-[(2-ethylpyrimidin-4-yl)methyl]-4-azatricyclo[5.2.2.02,6]undecane (CID 56876552) is (2S,6R)-4-[(2-ethylpyrimidin-4-yl)methyl]-4-azatricyclo[5.2.2.02,6]undecane.
What is the SMILES notation for (2S,6R)-4-[(2-ethylpyrimidin-4-yl)methyl]-4-azatricyclo[5.2.2.02,6]undecane?
The canonical SMILES for (2S,6R)-4-[(2-ethylpyrimidin-4-yl)methyl]-4-azatricyclo[5.2.2.02,6]undecane is CCc1nccc(CN2C[C@@H]3C4CCC(CC4)[C@@H]3C2)n1.
What is the InChIKey of (2S,6R)-4-[(2-ethylpyrimidin-4-yl)methyl]-4-azatricyclo[5.2.2.02,6]undecane?
The InChIKey is FCXWMKHXSQYEDW-ZVCZJPQMSA-N. The full InChI is InChI=1S/C17H25N3/c1-2-17-18-8-7-14(19-17)9-20-10-15-12-3-4-13(6-5-12)16(15)11-20/h7-8,12-13,15-16H,2-6,9-11H2,1H3/t12?,13?,15-,16+.
What are the key properties of (2S,6R)-4-[(2-ethylpyrimidin-4-yl)methyl]-4-azatricyclo[5.2.2.02,6]undecane?
(2S,6R)-4-[(2-ethylpyrimidin-4-yl)methyl]-4-azatricyclo[5.2.2.02,6]undecane has a molecular weight of 271.41 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-[(2-ethylpyrimidin-4-yl)methyl]-4-azatricyclo[5.2.2.02,6]undecane is sourced from PubChem (CID 56876552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).