(2S,3R,6S)-3-(2-methoxyphenyl)-5-pyrimidin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane

C20H24N4O — CID 133117077

IUPAC(2S,3R,6S)-3-(2-methoxyphenyl)-5-pyrimidin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCOc1ccccc1[C@@H]1CN(c2ncccn2)[C@H]2C3CCN(CC3)[C@@H]12
InChIInChI=1S/C20H24N4O/c1-25-17-6-3-2-5-15(17)16-13-24(20-21-9-4-10-22-20)18-14-7-11-23(12-8-14)19(16)18/h2-6,9-10,14,16,18-19H,7-8,11-13H2,1H3/t16-,18-,19-/m0/s1
InChIKeyBBBMYLIXKVQHNL-WDSOQIARSA-N
MW336.44 g/mol
LogP2.55
Rot. Bonds3

About (2S,3R,6S)-3-(2-methoxyphenyl)-5-pyrimidin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane

(2S,3R,6S)-3-(2-methoxyphenyl)-5-pyrimidin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane (PubChem CID 133117077) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is (2S,3R,6S)-3-(2-methoxyphenyl)-5-pyrimidin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane.

Molecular Properties

Compound Name(2S,3R,6S)-3-(2-methoxyphenyl)-5-pyrimidin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
PubChem CID133117077
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name(2S,3R,6S)-3-(2-methoxyphenyl)-5-pyrimidin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCOc1ccccc1[C@@H]1CN(c2ncccn2)[C@H]2C3CCN(CC3)[C@@H]12
InChIInChI=1S/C20H24N4O/c1-25-17-6-3-2-5-15(17)16-13-24(20-21-9-4-10-22-20)18-14-7-11-23(12-8-14)19(16)18/h2-6,9-10,14,16,18-19H,7-8,11-13H2,1H3/t16-,18-,19-/m0/s1
InChIKeyBBBMYLIXKVQHNL-WDSOQIARSA-N
XLogP2.55
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R,6R)-3-(2-methoxyphenyl)-5-methyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56911529
(2R,3R,6R)-5-(1H-imidazol-2-ylmethyl)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56896542
2-[(2S,3R,6S)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-1,3-thiazole-4-carboxamide
CID 133138807
(2S,3R,6S)-3-(3,5-difluorophenyl)-5-pyrimidin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133120063
2-cyclopropyl-1-[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone
CID 56893305
2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyrimidin-4-amine
CID 56912196
1-[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pentan-1-one
CID 56915748
[(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-methylpyrazol-3-yl)methanone
CID 56895944
(2R,3S,6R)-5-(6-methoxypyrimidin-4-yl)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56912596
[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-methylpyrrol-2-yl)methanone
CID 56898075
[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 56907663
methyl 2-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-3-carboxylate
CID 133110638

Frequently Asked Questions

What is the IUPAC name of (2S,3R,6S)-3-(2-methoxyphenyl)-5-pyrimidin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane?
The IUPAC name of (2S,3R,6S)-3-(2-methoxyphenyl)-5-pyrimidin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane (CID 133117077) is (2S,3R,6S)-3-(2-methoxyphenyl)-5-pyrimidin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane.
What is the SMILES notation for (2S,3R,6S)-3-(2-methoxyphenyl)-5-pyrimidin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane?
The canonical SMILES for (2S,3R,6S)-3-(2-methoxyphenyl)-5-pyrimidin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane is COc1ccccc1[C@@H]1CN(c2ncccn2)[C@H]2C3CCN(CC3)[C@@H]12.
What is the InChIKey of (2S,3R,6S)-3-(2-methoxyphenyl)-5-pyrimidin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane?
The InChIKey is BBBMYLIXKVQHNL-WDSOQIARSA-N. The full InChI is InChI=1S/C20H24N4O/c1-25-17-6-3-2-5-15(17)16-13-24(20-21-9-4-10-22-20)18-14-7-11-23(12-8-14)19(16)18/h2-6,9-10,14,16,18-19H,7-8,11-13H2,1H3/t16-,18-,19-/m0/s1.
What are the key properties of (2S,3R,6S)-3-(2-methoxyphenyl)-5-pyrimidin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane?
(2S,3R,6S)-3-(2-methoxyphenyl)-5-pyrimidin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane has a molecular weight of 336.44 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6S)-3-(2-methoxyphenyl)-5-pyrimidin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane is sourced from PubChem (CID 133117077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).