morpholin-4-yl-[2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone

C16H19F3N4O3 — CID 58168756

IUPACmorpholin-4-yl-[2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(N[C@H]2C[C@@H]3CC[C@H]2O3)nc1C(F)(F)F)N1CCOCC1
InChIInChI=1S/C16H19F3N4O3/c17-16(18,19)13-10(14(24)23-3-5-25-6-4-23)8-20-15(22-13)21-11-7-9-1-2-12(11)26-9/h8-9,11-12H,1-7H2,(H,20,21,22)/t9-,11-,12+/m0/s1
InChIKeyGPTYFLVHHFSEDU-ZMLRMANQSA-N
MW372.35 g/mol
LogP1.70
Rot. Bonds3

About morpholin-4-yl-[2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone

morpholin-4-yl-[2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone (PubChem CID 58168756) has the molecular formula C16H19F3N4O3 and a molecular weight of 372.35 g/mol. Its IUPAC name is morpholin-4-yl-[2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Namemorpholin-4-yl-[2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone
PubChem CID58168756
Molecular FormulaC16H19F3N4O3
Molecular Weight372.35 g/mol
Exact Mass372.14
IUPAC Namemorpholin-4-yl-[2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(N[C@H]2C[C@@H]3CC[C@H]2O3)nc1C(F)(F)F)N1CCOCC1
InChIInChI=1S/C16H19F3N4O3/c17-16(18,19)13-10(14(24)23-3-5-25-6-4-23)8-20-15(22-13)21-11-7-9-1-2-12(11)26-9/h8-9,11-12H,1-7H2,(H,20,21,22)/t9-,11-,12+/m0/s1
InChIKeyGPTYFLVHHFSEDU-ZMLRMANQSA-N
XLogP1.70
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl-[2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone?
The IUPAC name of morpholin-4-yl-[2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone (CID 58168756) is morpholin-4-yl-[2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone.
What is the SMILES notation for morpholin-4-yl-[2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone?
The canonical SMILES for morpholin-4-yl-[2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone is O=C(c1cnc(N[C@H]2C[C@@H]3CC[C@H]2O3)nc1C(F)(F)F)N1CCOCC1.
What is the InChIKey of morpholin-4-yl-[2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone?
The InChIKey is GPTYFLVHHFSEDU-ZMLRMANQSA-N. The full InChI is InChI=1S/C16H19F3N4O3/c17-16(18,19)13-10(14(24)23-3-5-25-6-4-23)8-20-15(22-13)21-11-7-9-1-2-12(11)26-9/h8-9,11-12H,1-7H2,(H,20,21,22)/t9-,11-,12+/m0/s1.
What are the key properties of morpholin-4-yl-[2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone?
morpholin-4-yl-[2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone has a molecular weight of 372.35 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl-[2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone is sourced from PubChem (CID 58168756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).