9-methyl-3-(5-thiophen-2-ylpyrimidin-2-yl)-3,9-diazabicyclo[3.3.1]nonane

C16H20N4S — CID 16662419

IUPAC9-methyl-3-(5-thiophen-2-ylpyrimidin-2-yl)-3,9-diazabicyclo[3.3.1]nonane
SMILESCN1C2CCCC1CN(c1ncc(-c3cccs3)cn1)C2
InChIInChI=1S/C16H20N4S/c1-19-13-4-2-5-14(19)11-20(10-13)16-17-8-12(9-18-16)15-6-3-7-21-15/h3,6-9,13-14H,2,4-5,10-11H2,1H3
InChIKeyUTXORWNBSQBQHP-UHFFFAOYSA-N
MW300.43 g/mol
LogP2.88
Rot. Bonds2

About 9-methyl-3-(5-thiophen-2-ylpyrimidin-2-yl)-3,9-diazabicyclo[3.3.1]nonane

9-methyl-3-(5-thiophen-2-ylpyrimidin-2-yl)-3,9-diazabicyclo[3.3.1]nonane (PubChem CID 16662419) has the molecular formula C16H20N4S and a molecular weight of 300.43 g/mol. Its IUPAC name is 9-methyl-3-(5-thiophen-2-ylpyrimidin-2-yl)-3,9-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name9-methyl-3-(5-thiophen-2-ylpyrimidin-2-yl)-3,9-diazabicyclo[3.3.1]nonane
PubChem CID16662419
Molecular FormulaC16H20N4S
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC Name9-methyl-3-(5-thiophen-2-ylpyrimidin-2-yl)-3,9-diazabicyclo[3.3.1]nonane
SMILESCN1C2CCCC1CN(c1ncc(-c3cccs3)cn1)C2
InChIInChI=1S/C16H20N4S/c1-19-13-4-2-5-14(19)11-20(10-13)16-17-8-12(9-18-16)15-6-3-7-21-15/h3,6-9,13-14H,2,4-5,10-11H2,1H3
InChIKeyUTXORWNBSQBQHP-UHFFFAOYSA-N
XLogP2.88
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-bromopyrimidin-2-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane
CID 24752285
1-(5-thiophen-2-ylpyrimidin-2-yl)-1,4-diazepane
CID 116976383
2-methyl-5-thiophen-2-ylpyrimidine
CID 54054310
2-bromo-5-thiophen-2-ylpyrimidine
CID 66520182
2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-6-thiophen-2-yl-1H-benzimidazole
CID 143026631
(8aR)-2-(5-pyrazin-2-yl-4-thiophen-2-ylpyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 95800124
N-(2,2-dimethoxyethyl)-5-thiophen-2-ylpyrimidin-2-amine
CID 4642400
3-(5-iodo-3-pyridinyl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane
CID 24752282
2-(1-cyclobutylpiperidin-3-yl)-6-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyridine
CID 131671550
5-(1-methylimidazol-2-yl)-2-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrimidine
CID 110220898
9-methyl-3,9-diazabicyclo[4.2.1]nonane;2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbaldehyde
CID 142366057
1-cyclooctyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553213

Frequently Asked Questions

What is the IUPAC name of 9-methyl-3-(5-thiophen-2-ylpyrimidin-2-yl)-3,9-diazabicyclo[3.3.1]nonane?
The IUPAC name of 9-methyl-3-(5-thiophen-2-ylpyrimidin-2-yl)-3,9-diazabicyclo[3.3.1]nonane (CID 16662419) is 9-methyl-3-(5-thiophen-2-ylpyrimidin-2-yl)-3,9-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for 9-methyl-3-(5-thiophen-2-ylpyrimidin-2-yl)-3,9-diazabicyclo[3.3.1]nonane?
The canonical SMILES for 9-methyl-3-(5-thiophen-2-ylpyrimidin-2-yl)-3,9-diazabicyclo[3.3.1]nonane is CN1C2CCCC1CN(c1ncc(-c3cccs3)cn1)C2.
What is the InChIKey of 9-methyl-3-(5-thiophen-2-ylpyrimidin-2-yl)-3,9-diazabicyclo[3.3.1]nonane?
The InChIKey is UTXORWNBSQBQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4S/c1-19-13-4-2-5-14(19)11-20(10-13)16-17-8-12(9-18-16)15-6-3-7-21-15/h3,6-9,13-14H,2,4-5,10-11H2,1H3.
What are the key properties of 9-methyl-3-(5-thiophen-2-ylpyrimidin-2-yl)-3,9-diazabicyclo[3.3.1]nonane?
9-methyl-3-(5-thiophen-2-ylpyrimidin-2-yl)-3,9-diazabicyclo[3.3.1]nonane has a molecular weight of 300.43 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-3-(5-thiophen-2-ylpyrimidin-2-yl)-3,9-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 16662419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).