(1R,5S)-6-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride

C19H26Cl2N4O — CID 154900696

IUPAC(1R,5S)-6-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride
SMILESCOc1ccc(-c2ncc(CN3C[C@@H]4CC[C@H]3CNC4)cn2)cc1.Cl.Cl
InChIInChI=1S/C19H24N4O.2ClH/c1-24-18-6-3-16(4-7-18)19-21-9-15(10-22-19)13-23-12-14-2-5-17(23)11-20-8-14;;/h3-4,6-7,9-10,14,17,20H,2,5,8,11-13H2,1H3;2*1H/t14-,17+;;/m1../s1
InChIKeyUJQGJONWIKMGNF-YSEASCLGSA-N
MW397.35 g/mol
LogP3.18
Rot. Bonds4

About (1R,5S)-6-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride

(1R,5S)-6-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride (PubChem CID 154900696) has the molecular formula C19H26Cl2N4O and a molecular weight of 397.35 g/mol. Its IUPAC name is (1R,5S)-6-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride.

Molecular Properties

Compound Name(1R,5S)-6-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride
PubChem CID154900696
Molecular FormulaC19H26Cl2N4O
Molecular Weight397.35 g/mol
Exact Mass396.15
IUPAC Name(1R,5S)-6-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride
SMILESCOc1ccc(-c2ncc(CN3C[C@@H]4CC[C@H]3CNC4)cn2)cc1.Cl.Cl
InChIInChI=1S/C19H24N4O.2ClH/c1-24-18-6-3-16(4-7-18)19-21-9-15(10-22-19)13-23-12-14-2-5-17(23)11-20-8-14;;/h3-4,6-7,9-10,14,17,20H,2,5,8,11-13H2,1H3;2*1H/t14-,17+;;/m1../s1
InChIKeyUJQGJONWIKMGNF-YSEASCLGSA-N
XLogP3.18
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride?
The IUPAC name of (1R,5S)-6-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride (CID 154900696) is (1R,5S)-6-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride.
What is the SMILES notation for (1R,5S)-6-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride?
The canonical SMILES for (1R,5S)-6-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride is COc1ccc(-c2ncc(CN3C[C@@H]4CC[C@H]3CNC4)cn2)cc1.Cl.Cl.
What is the InChIKey of (1R,5S)-6-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride?
The InChIKey is UJQGJONWIKMGNF-YSEASCLGSA-N. The full InChI is InChI=1S/C19H24N4O.2ClH/c1-24-18-6-3-16(4-7-18)19-21-9-15(10-22-19)13-23-12-14-2-5-17(23)11-20-8-14;;/h3-4,6-7,9-10,14,17,20H,2,5,8,11-13H2,1H3;2*1H/t14-,17+;;/m1../s1.
What are the key properties of (1R,5S)-6-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride?
(1R,5S)-6-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride has a molecular weight of 397.35 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride is sourced from PubChem (CID 154900696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).