3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane

C13H16ClF3N4 — CID 114562738

IUPAC3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCN1C2CCC1CN(c1cc(C(F)(F)F)nc(Cl)n1)CC2
InChIInChI=1S/C13H16ClF3N4/c1-20-8-2-3-9(20)7-21(5-4-8)11-6-10(13(15,16)17)18-12(14)19-11/h6,8-9H,2-5,7H2,1H3
InChIKeyXJMMLILUNNXUDI-UHFFFAOYSA-N
MW320.75 g/mol
LogP2.82
Rot. Bonds1

About 3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane

3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 114562738) has the molecular formula C13H16ClF3N4 and a molecular weight of 320.75 g/mol. Its IUPAC name is 3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID114562738
Molecular FormulaC13H16ClF3N4
Molecular Weight320.75 g/mol
Exact Mass320.10
IUPAC Name3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCN1C2CCC1CN(c1cc(C(F)(F)F)nc(Cl)n1)CC2
InChIInChI=1S/C13H16ClF3N4/c1-20-8-2-3-9(20)7-21(5-4-8)11-6-10(13(15,16)17)18-12(14)19-11/h6,8-9H,2-5,7H2,1H3
InChIKeyXJMMLILUNNXUDI-UHFFFAOYSA-N
XLogP2.82
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.75
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-tert-butylpiperidin-1-yl)-2-chloro-6-(trifluoromethyl)pyrimidine
CID 114562532
2-chloro-4-(trifluoromethyl)-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine
CID 114562711
2-chloro-4-(4-cyclopropylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidine
CID 114562342
2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 114562594
1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-N,N-dimethylpiperidin-3-amine
CID 114562722
2-chloro-4-(3-ethoxypiperidin-1-yl)-6-(trifluoromethyl)pyrimidine
CID 114562432
3-(6-chloro-2-propylpyrimidin-4-yl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 80945238
1-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 114562180
methyl 2-[1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]acetate
CID 175435436
2-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)thieno[2,3-d]pyrimidine
CID 103322041
4-N-methyl-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pyrimidine-2,4-diamine
CID 80848559
1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 114562285

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane (CID 114562738) is 3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane is CN1C2CCC1CN(c1cc(C(F)(F)F)nc(Cl)n1)CC2.
What is the InChIKey of 3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is XJMMLILUNNXUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3N4/c1-20-8-2-3-9(20)7-21(5-4-8)11-6-10(13(15,16)17)18-12(14)19-11/h6,8-9H,2-5,7H2,1H3.
What are the key properties of 3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 320.75 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 114562738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).