2-[(3S,4R)-4-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-3-yl]oxyethanol

C16H23F3N4O3 — CID 91783061

IUPAC2-[(3S,4R)-4-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-3-yl]oxyethanol
SMILESOCCO[C@@H]1COCC[C@H]1Nc1cc(C(F)(F)F)nc(N2CCCC2)n1
InChIInChI=1S/C16H23F3N4O3/c17-16(18,19)13-9-14(22-15(21-13)23-4-1-2-5-23)20-11-3-7-25-10-12(11)26-8-6-24/h9,11-12,24H,1-8,10H2,(H,20,21,22)/t11-,12-/m1/s1
InChIKeyMQRIUBCYTQQICD-VXGBXAGGSA-N
MW376.38 g/mol
LogP1.67
Rot. Bonds6

About 2-[(3S,4R)-4-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-3-yl]oxyethanol

2-[(3S,4R)-4-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-3-yl]oxyethanol (PubChem CID 91783061) has the molecular formula C16H23F3N4O3 and a molecular weight of 376.38 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-3-yl]oxyethanol.

Molecular Properties

Compound Name2-[(3S,4R)-4-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-3-yl]oxyethanol
PubChem CID91783061
Molecular FormulaC16H23F3N4O3
Molecular Weight376.38 g/mol
Exact Mass376.17
IUPAC Name2-[(3S,4R)-4-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-3-yl]oxyethanol
SMILESOCCO[C@@H]1COCC[C@H]1Nc1cc(C(F)(F)F)nc(N2CCCC2)n1
InChIInChI=1S/C16H23F3N4O3/c17-16(18,19)13-9-14(22-15(21-13)23-4-1-2-5-23)20-11-3-7-25-10-12(11)26-8-6-24/h9,11-12,24H,1-8,10H2,(H,20,21,22)/t11-,12-/m1/s1
InChIKeyMQRIUBCYTQQICD-VXGBXAGGSA-N
XLogP1.67
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-3-yl]oxyethanol?
The IUPAC name of 2-[(3S,4R)-4-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-3-yl]oxyethanol (CID 91783061) is 2-[(3S,4R)-4-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-3-yl]oxyethanol.
What is the SMILES notation for 2-[(3S,4R)-4-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-3-yl]oxyethanol?
The canonical SMILES for 2-[(3S,4R)-4-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-3-yl]oxyethanol is OCCO[C@@H]1COCC[C@H]1Nc1cc(C(F)(F)F)nc(N2CCCC2)n1.
What is the InChIKey of 2-[(3S,4R)-4-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-3-yl]oxyethanol?
The InChIKey is MQRIUBCYTQQICD-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H23F3N4O3/c17-16(18,19)13-9-14(22-15(21-13)23-4-1-2-5-23)20-11-3-7-25-10-12(11)26-8-6-24/h9,11-12,24H,1-8,10H2,(H,20,21,22)/t11-,12-/m1/s1.
What are the key properties of 2-[(3S,4R)-4-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-3-yl]oxyethanol?
2-[(3S,4R)-4-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-3-yl]oxyethanol has a molecular weight of 376.38 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-3-yl]oxyethanol is sourced from PubChem (CID 91783061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).