methyl 2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate

C13H14F3N3O3 — CID 58168716

IUPACmethyl 2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(N[C@@H]2C[C@@H]3CC[C@H]2O3)nc1C(F)(F)F
InChIInChI=1S/C13H14F3N3O3/c1-21-11(20)7-5-17-12(19-10(7)13(14,15)16)18-8-4-6-2-3-9(8)22-6/h5-6,8-9H,2-4H2,1H3,(H,17,18,19)/t6-,8+,9+/m0/s1
InChIKeyMHRDRCVJOUQNOJ-NBEYISGCSA-N
MW317.27 g/mol
LogP2.01
Rot. Bonds3

About methyl 2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate

methyl 2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 58168716) has the molecular formula C13H14F3N3O3 and a molecular weight of 317.27 g/mol. Its IUPAC name is methyl 2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID58168716
Molecular FormulaC13H14F3N3O3
Molecular Weight317.27 g/mol
Exact Mass317.10
IUPAC Namemethyl 2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(N[C@@H]2C[C@@H]3CC[C@H]2O3)nc1C(F)(F)F
InChIInChI=1S/C13H14F3N3O3/c1-21-11(20)7-5-17-12(19-10(7)13(14,15)16)18-8-4-6-2-3-9(8)22-6/h5-6,8-9H,2-4H2,1H3,(H,17,18,19)/t6-,8+,9+/m0/s1
InChIKeyMHRDRCVJOUQNOJ-NBEYISGCSA-N
XLogP2.01
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 58168716) is methyl 2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate is COC(=O)c1cnc(N[C@@H]2C[C@@H]3CC[C@H]2O3)nc1C(F)(F)F.
What is the InChIKey of methyl 2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is MHRDRCVJOUQNOJ-NBEYISGCSA-N. The full InChI is InChI=1S/C13H14F3N3O3/c1-21-11(20)7-5-17-12(19-10(7)13(14,15)16)18-8-4-6-2-3-9(8)22-6/h5-6,8-9H,2-4H2,1H3,(H,17,18,19)/t6-,8+,9+/m0/s1.
What are the key properties of methyl 2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
methyl 2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 317.27 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 58168716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).