2-methoxy-1-[3-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]azetidin-1-yl]ethanone

C16H16F3N5O2 — CID 118740115

IUPAC2-methoxy-1-[3-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]azetidin-1-yl]ethanone
SMILESCOCC(=O)N1CC(c2ccnc(Nc3cc(C(F)(F)F)ccn3)n2)C1
InChIInChI=1S/C16H16F3N5O2/c1-26-9-14(25)24-7-10(8-24)12-3-5-21-15(22-12)23-13-6-11(2-4-20-13)16(17,18)19/h2-6,10H,7-9H2,1H3,(H,20,21,22,23)
InChIKeyHXUHBLMPUSJMFU-UHFFFAOYSA-N
MW367.33 g/mol
LogP2.21
Rot. Bonds5

About 2-methoxy-1-[3-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]azetidin-1-yl]ethanone

2-methoxy-1-[3-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]azetidin-1-yl]ethanone (PubChem CID 118740115) has the molecular formula C16H16F3N5O2 and a molecular weight of 367.33 g/mol. Its IUPAC name is 2-methoxy-1-[3-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[3-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]azetidin-1-yl]ethanone
PubChem CID118740115
Molecular FormulaC16H16F3N5O2
Molecular Weight367.33 g/mol
Exact Mass367.13
IUPAC Name2-methoxy-1-[3-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]azetidin-1-yl]ethanone
SMILESCOCC(=O)N1CC(c2ccnc(Nc3cc(C(F)(F)F)ccn3)n2)C1
InChIInChI=1S/C16H16F3N5O2/c1-26-9-14(25)24-7-10(8-24)12-3-5-21-15(22-12)23-13-6-11(2-4-20-13)16(17,18)19/h2-6,10H,7-9H2,1H3,(H,20,21,22,23)
InChIKeyHXUHBLMPUSJMFU-UHFFFAOYSA-N
XLogP2.21
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyridin-2-yl]acetamide
CID 46202976
1-[6-[6-Amino-4-(trifluoromethyl)pyridin-3-yl]-2-morpholin-4-ylpyrimidin-4-yl]piperidin-2-one
CID 59507788
1-[4-[2-(3,3-Difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 117685391
1-[4-[2-Morpholin-4-yl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 117685483
1-[4-[2-(3,3-Difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 117685497
4-(difluoromethyl)-5-[6-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-ylpyrimidin-4-yl]pyridin-2-amine
CID 121334420
4-(difluoromethyl)-5-[2-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-ylpyrimidin-4-yl]pyridin-2-amine
CID 121334425
4-(Difluoromethyl)-5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)pyridin-2-amine
CID 121334444
N-(5-(2,6-dimorpholinopyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-yl)acetamide
CID 76286470
The synthesis of 2-amino-N-(5-(2,6-dimorpholinopyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-yl)acetamide
CID 77104985
US9758538, Example 94
CID 124194051
US11697648, Example 23
CID 156432577

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[3-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]azetidin-1-yl]ethanone?
The IUPAC name of 2-methoxy-1-[3-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]azetidin-1-yl]ethanone (CID 118740115) is 2-methoxy-1-[3-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]azetidin-1-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[3-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]azetidin-1-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[3-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]azetidin-1-yl]ethanone is COCC(=O)N1CC(c2ccnc(Nc3cc(C(F)(F)F)ccn3)n2)C1.
What is the InChIKey of 2-methoxy-1-[3-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]azetidin-1-yl]ethanone?
The InChIKey is HXUHBLMPUSJMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O2/c1-26-9-14(25)24-7-10(8-24)12-3-5-21-15(22-12)23-13-6-11(2-4-20-13)16(17,18)19/h2-6,10H,7-9H2,1H3,(H,20,21,22,23).
What are the key properties of 2-methoxy-1-[3-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]azetidin-1-yl]ethanone?
2-methoxy-1-[3-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]azetidin-1-yl]ethanone has a molecular weight of 367.33 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[3-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]azetidin-1-yl]ethanone is sourced from PubChem (CID 118740115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).