methyl 2-[8-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetate

C19H25F3N4O2 — CID 175435499

IUPACmethyl 2-[8-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetate
SMILESCOC(=O)CC1CC2CCC(C1)N2c1cc(C(F)(F)F)nc(N2CCC2C)n1
InChIInChI=1S/C19H25F3N4O2/c1-11-5-6-25(11)18-23-15(19(20,21)22)10-16(24-18)26-13-3-4-14(26)8-12(7-13)9-17(27)28-2/h10-14H,3-9H2,1-2H3
InChIKeyMSEUNMPSYWXINS-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.40
Rot. Bonds4

About methyl 2-[8-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetate

methyl 2-[8-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetate (PubChem CID 175435499) has the molecular formula C19H25F3N4O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is methyl 2-[8-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[8-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetate
PubChem CID175435499
Molecular FormulaC19H25F3N4O2
Molecular Weight398.43 g/mol
Exact Mass398.19
IUPAC Namemethyl 2-[8-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetate
SMILESCOC(=O)CC1CC2CCC(C1)N2c1cc(C(F)(F)F)nc(N2CCC2C)n1
InChIInChI=1S/C19H25F3N4O2/c1-11-5-6-25(11)18-23-15(19(20,21)22)10-16(24-18)26-13-3-4-14(26)8-12(7-13)9-17(27)28-2/h10-14H,3-9H2,1-2H3
InChIKeyMSEUNMPSYWXINS-UHFFFAOYSA-N
XLogP3.40
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetate?
The IUPAC name of methyl 2-[8-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetate (CID 175435499) is methyl 2-[8-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetate.
What is the SMILES notation for methyl 2-[8-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetate?
The canonical SMILES for methyl 2-[8-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetate is COC(=O)CC1CC2CCC(C1)N2c1cc(C(F)(F)F)nc(N2CCC2C)n1.
What is the InChIKey of methyl 2-[8-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetate?
The InChIKey is MSEUNMPSYWXINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N4O2/c1-11-5-6-25(11)18-23-15(19(20,21)22)10-16(24-18)26-13-3-4-14(26)8-12(7-13)9-17(27)28-2/h10-14H,3-9H2,1-2H3.
What are the key properties of methyl 2-[8-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetate?
methyl 2-[8-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetate has a molecular weight of 398.43 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetate is sourced from PubChem (CID 175435499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).