methyl 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]pyrimidine-5-carboxylate

C18H19F3N6O6 — CID 171556877

About methyl 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]pyrimidine-5-carboxylate

methyl 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]pyrimidine-5-carboxylate (PubChem CID 171556877) has the molecular formula C18H19F3N6O6 and a molecular weight of 472.38 g/mol. Its IUPAC name is methyl 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]pyrimidine-5-carboxylate
• PubChem CID: 171556877
• Molecular Formula: C18H19F3N6O6
• Molecular Weight: 472.38 g/mol
• Exact Mass: 472.13
• IUPAC Name: methyl 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]pyrimidine-5-carboxylate
• SMILES: COC(=O)c1cnc(C(=O)NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nc1
• InChI: InChI=1S/C18H19F3N6O6/c1-32-17(31)8-2-23-15(24-3-8)16(30)25-4-10-14(29)13(28)9(7-33-10)26-12-6-22-5-11(27-12)18(19,20)21/h2-3,5-6,9-10,13-14,28-29H,4,7H2,1H3,(H,25,30)(H,26,27)/t9-,10+,13+,14-/m0/s1
• InChIKey: SDOMJODKHCIXRA-PJQZNRQZSA-N
• XLogP: -0.60
• TPSA: 168.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.38
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]pyrimidine-5-carboxylate?

The IUPAC name of methyl 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]pyrimidine-5-carboxylate (CID 171556877) is methyl 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]pyrimidine-5-carboxylate.

What is the SMILES notation for methyl 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]pyrimidine-5-carboxylate?

The canonical SMILES for methyl 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]pyrimidine-5-carboxylate is COC(=O)c1cnc(C(=O)NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nc1.

What is the InChIKey of methyl 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]pyrimidine-5-carboxylate?

The InChIKey is SDOMJODKHCIXRA-PJQZNRQZSA-N. The full InChI is InChI=1S/C18H19F3N6O6/c1-32-17(31)8-2-23-15(24-3-8)16(30)25-4-10-14(29)13(28)9(7-33-10)26-12-6-22-5-11(27-12)18(19,20)21/h2-3,5-6,9-10,13-14,28-29H,4,7H2,1H3,(H,25,30)(H,26,27)/t9-,10+,13+,14-/m0/s1.

What are the key properties of methyl 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]pyrimidine-5-carboxylate?

methyl 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]pyrimidine-5-carboxylate has a molecular weight of 472.38 g/mol, XLogP of -0.60, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 171556877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).