4-methoxy-2-(trifluoromethyl)pyrimidine;8-(methylsulfanyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine

C15H22F3N3O2S — CID 176939407

IUPAC4-methoxy-2-(trifluoromethyl)pyrimidine;8-(methylsulfanyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCOc1ccnc(C(F)(F)F)n1.CSOCC12CCCN1CCC2
InChIInChI=1S/C9H17NOS.C6H5F3N2O/c1-12-11-8-9-4-2-6-10(9)7-3-5-9;1-12-4-2-3-10-5(11-4)6(7,8)9/h2-8H2,1H3;2-3H,1H3
InChIKeyVDHNRGXZBOJAGP-UHFFFAOYSA-N
MW365.42 g/mol
LogP3.41
Rot. Bonds4

About 4-methoxy-2-(trifluoromethyl)pyrimidine;8-(methylsulfanyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine

4-methoxy-2-(trifluoromethyl)pyrimidine;8-(methylsulfanyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 176939407) has the molecular formula C15H22F3N3O2S and a molecular weight of 365.42 g/mol. Its IUPAC name is 4-methoxy-2-(trifluoromethyl)pyrimidine;8-(methylsulfanyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

Compound Name4-methoxy-2-(trifluoromethyl)pyrimidine;8-(methylsulfanyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
PubChem CID176939407
Molecular FormulaC15H22F3N3O2S
Molecular Weight365.42 g/mol
Exact Mass365.14
IUPAC Name4-methoxy-2-(trifluoromethyl)pyrimidine;8-(methylsulfanyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCOc1ccnc(C(F)(F)F)n1.CSOCC12CCCN1CCC2
InChIInChI=1S/C9H17NOS.C6H5F3N2O/c1-12-11-8-9-4-2-6-10(9)7-3-5-9;1-12-4-2-3-10-5(11-4)6(7,8)9/h2-8H2,1H3;2-3H,1H3
InChIKeyVDHNRGXZBOJAGP-UHFFFAOYSA-N
XLogP3.41
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine;pentafluoro-(6-methoxy-3-pyridinyl)-λ6-sulfane
CID 169254728
2-(4-methoxypyrimidin-2-yl)propan-2-amine
CID 126980299
ethane;4-methoxy-6-(trifluoromethyl)pyrimidine;8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 169255345
8-(disulfanyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 170423133
ethane;8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 168942817
8-(pyrazin-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine;hydrochloride
CID 23223041
4-methoxy-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine
CID 126817206
2-(3-fluoropiperidin-1-yl)-4-methoxypyrimidine
CID 171701610
4-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidine
CID 135231331
8a-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine;ethane
CID 164878560
2-(3,3-dimethylpiperazin-1-yl)-4-methoxypyrimidine
CID 82994740
4-[(3S)-4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl]oxy-2-(trifluoromethyl)pyrimidine
CID 157032640

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(trifluoromethyl)pyrimidine;8-(methylsulfanyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The IUPAC name of 4-methoxy-2-(trifluoromethyl)pyrimidine;8-(methylsulfanyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine (CID 176939407) is 4-methoxy-2-(trifluoromethyl)pyrimidine;8-(methylsulfanyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine.
What is the SMILES notation for 4-methoxy-2-(trifluoromethyl)pyrimidine;8-(methylsulfanyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The canonical SMILES for 4-methoxy-2-(trifluoromethyl)pyrimidine;8-(methylsulfanyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine is COc1ccnc(C(F)(F)F)n1.CSOCC12CCCN1CCC2.
What is the InChIKey of 4-methoxy-2-(trifluoromethyl)pyrimidine;8-(methylsulfanyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The InChIKey is VDHNRGXZBOJAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NOS.C6H5F3N2O/c1-12-11-8-9-4-2-6-10(9)7-3-5-9;1-12-4-2-3-10-5(11-4)6(7,8)9/h2-8H2,1H3;2-3H,1H3.
What are the key properties of 4-methoxy-2-(trifluoromethyl)pyrimidine;8-(methylsulfanyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
4-methoxy-2-(trifluoromethyl)pyrimidine;8-(methylsulfanyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 365.42 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(trifluoromethyl)pyrimidine;8-(methylsulfanyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 176939407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).