2-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine

C12H16F3N3O2 — CID 128978294

IUPAC2-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine
SMILESCOC[C@@H]1C[C@H](OC)CN1c1nccc(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N3O2/c1-19-7-8-5-9(20-2)6-18(8)11-16-4-3-10(17-11)12(13,14)15/h3-4,8-9H,5-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyRGTVUVGHHJFMOG-IUCAKERBSA-N
MW291.27 g/mol
LogP1.74
Rot. Bonds4

About 2-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine

2-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine (PubChem CID 128978294) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is 2-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine
PubChem CID128978294
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Name2-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine
SMILESCOC[C@@H]1C[C@H](OC)CN1c1nccc(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N3O2/c1-19-7-8-5-9(20-2)6-18(8)11-16-4-3-10(17-11)12(13,14)15/h3-4,8-9H,5-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyRGTVUVGHHJFMOG-IUCAKERBSA-N
XLogP1.74
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine (CID 128978294) is 2-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine is COC[C@@H]1C[C@H](OC)CN1c1nccc(C(F)(F)F)n1.
What is the InChIKey of 2-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine?
The InChIKey is RGTVUVGHHJFMOG-IUCAKERBSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-19-7-8-5-9(20-2)6-18(8)11-16-4-3-10(17-11)12(13,14)15/h3-4,8-9H,5-7H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of 2-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine?
2-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine has a molecular weight of 291.27 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 128978294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).