3-[4-(2-methoxyphenyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane

C17H20N4O — CID 166248012

IUPAC3-[4-(2-methoxyphenyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane
SMILESCOc1ccccc1-c1ccnc(N2CC3CCC(C2)N3)n1
InChIInChI=1S/C17H20N4O/c1-22-16-5-3-2-4-14(16)15-8-9-18-17(20-15)21-10-12-6-7-13(11-21)19-12/h2-5,8-9,12-13,19H,6-7,10-11H2,1H3
InChIKeyGGHOWNUJYWIFCA-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.09
Rot. Bonds3

About 3-[4-(2-methoxyphenyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane

3-[4-(2-methoxyphenyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane (PubChem CID 166248012) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-[4-(2-methoxyphenyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[4-(2-methoxyphenyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane
PubChem CID166248012
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name3-[4-(2-methoxyphenyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane
SMILESCOc1ccccc1-c1ccnc(N2CC3CCC(C2)N3)n1
InChIInChI=1S/C17H20N4O/c1-22-16-5-3-2-4-14(16)15-8-9-18-17(20-15)21-10-12-6-7-13(11-21)19-12/h2-5,8-9,12-13,19H,6-7,10-11H2,1H3
InChIKeyGGHOWNUJYWIFCA-UHFFFAOYSA-N
XLogP2.09
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine;dihydrobromide
CID 44614492
4-(2-ethoxyphenyl)-2-piperazin-1-ylpyrimidine
CID 103278359
1-[4-(2-methoxyphenyl)-6-methylpyrimidin-2-yl]pyrrolidin-3-amine
CID 82191849
2-(2-methoxyphenyl)-6-[(3R)-1-methylpiperidin-3-yl]pyridine
CID 95808900
5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-(2-methylpropyl)pyrazole-4-carboxamide
CID 42472887
2-(4-methylpiperidin-1-yl)-4-naphthalen-1-ylpyrimidine
CID 56691173
[5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazol-4-yl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 26342975
[5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazol-4-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 26404737
[3-(diethylamino)pyrrolidin-1-yl]-[5-(methoxymethyl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazol-4-yl]methanone
CID 45240739
[5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazol-4-yl]-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 45182383
3-pyrimidin-2-yl-3,6-diazabicyclo[3.1.1]heptane
CID 152707227
[5-(methoxymethyl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazol-4-yl]-(2-methylpiperidin-1-yl)methanone
CID 45166845

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxyphenyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 3-[4-(2-methoxyphenyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane (CID 166248012) is 3-[4-(2-methoxyphenyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[4-(2-methoxyphenyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 3-[4-(2-methoxyphenyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane is COc1ccccc1-c1ccnc(N2CC3CCC(C2)N3)n1.
What is the InChIKey of 3-[4-(2-methoxyphenyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is GGHOWNUJYWIFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O/c1-22-16-5-3-2-4-14(16)15-8-9-18-17(20-15)21-10-12-6-7-13(11-21)19-12/h2-5,8-9,12-13,19H,6-7,10-11H2,1H3.
What are the key properties of 3-[4-(2-methoxyphenyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane?
3-[4-(2-methoxyphenyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 296.37 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxyphenyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 166248012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).