N-methyl-2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfinyl-N-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-amine

C16H21F3N4O2S — CID 170738042

IUPACN-methyl-2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfinyl-N-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-amine
SMILESCc1nc(C(F)(F)F)ncc1S(=O)N1CC2(CC(N(C)C3COC3)C2)C1
InChIInChI=1S/C16H21F3N4O2S/c1-10-13(5-20-14(21-10)16(17,18)19)26(24)23-8-15(9-23)3-11(4-15)22(2)12-6-25-7-12/h5,11-12H,3-4,6-9H2,1-2H3
InChIKeyXDACTUXPKQIBPJ-UHFFFAOYSA-N
MW390.43 g/mol
LogP1.62
Rot. Bonds4

About N-methyl-2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfinyl-N-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-amine

N-methyl-2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfinyl-N-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-amine (PubChem CID 170738042) has the molecular formula C16H21F3N4O2S and a molecular weight of 390.43 g/mol. Its IUPAC name is N-methyl-2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfinyl-N-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-amine.

Molecular Properties

Compound NameN-methyl-2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfinyl-N-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-amine
PubChem CID170738042
Molecular FormulaC16H21F3N4O2S
Molecular Weight390.43 g/mol
Exact Mass390.13
IUPAC NameN-methyl-2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfinyl-N-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-amine
SMILESCc1nc(C(F)(F)F)ncc1S(=O)N1CC2(CC(N(C)C3COC3)C2)C1
InChIInChI=1S/C16H21F3N4O2S/c1-10-13(5-20-14(21-10)16(17,18)19)26(24)23-8-15(9-23)3-11(4-15)22(2)12-6-25-7-12/h5,11-12H,3-4,6-9H2,1-2H3
InChIKeyXDACTUXPKQIBPJ-UHFFFAOYSA-N
XLogP1.62
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfinyl-N-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-amine?
The IUPAC name of N-methyl-2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfinyl-N-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-amine (CID 170738042) is N-methyl-2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfinyl-N-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-amine.
What is the SMILES notation for N-methyl-2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfinyl-N-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-amine?
The canonical SMILES for N-methyl-2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfinyl-N-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-amine is Cc1nc(C(F)(F)F)ncc1S(=O)N1CC2(CC(N(C)C3COC3)C2)C1.
What is the InChIKey of N-methyl-2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfinyl-N-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-amine?
The InChIKey is XDACTUXPKQIBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4O2S/c1-10-13(5-20-14(21-10)16(17,18)19)26(24)23-8-15(9-23)3-11(4-15)22(2)12-6-25-7-12/h5,11-12H,3-4,6-9H2,1-2H3.
What are the key properties of N-methyl-2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfinyl-N-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-amine?
N-methyl-2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfinyl-N-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-amine has a molecular weight of 390.43 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfinyl-N-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-amine is sourced from PubChem (CID 170738042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).