5-[3-[[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine;5-[3-[[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine

C46H60F2N14O12S2 — CID 159342013

About 5-[3-[[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine;5-[3-[[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine

5-[3-[[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine;5-[3-[[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine (PubChem CID 159342013) has the molecular formula C46H60F2N14O12S2 and a molecular weight of 1103.20 g/mol. Its IUPAC name is 5-[3-[[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine;5-[3-[[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine.

Molecular Properties

• Compound Name: 5-[3-[[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine;5-[3-[[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine
• PubChem CID: 159342013
• Molecular Formula: C46H60F2N14O12S2
• Molecular Weight: 1103.20 g/mol
• Exact Mass: 1102.39
• IUPAC Name: 5-[3-[[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine;5-[3-[[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine
• SMILES: COc1ncnc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c2ncc(F)cn2)nnc1[C@@H]1CCOC1.COc1ncnc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c2ncc(F)cn2)nnc1[C@H]1CCOC1
• InChI: InChI=1S/2C23H30FN7O6S/c2*1-13(2)37-19(20-25-8-16(24)9-26-20)14(3)38(32,33)11-17-29-30-21(15-6-7-36-10-15)31(17)18-22(34-4)27-12-28-23(18)35-5/h2*8-9,12-15,19H,6-7,10-11H2,1-5H3/t14-,15+,19+;14-,15-,19+/m00/s1
• InChIKey: LGGGGJMCGKELPS-VAFSPFERSA-N
• XLogP: 3.95
• TPSA: 306.66 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 22
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1103.20
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine;5-[3-[[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine?

The IUPAC name of 5-[3-[[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine;5-[3-[[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine (CID 159342013) is 5-[3-[[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine;5-[3-[[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine.

What is the SMILES notation for 5-[3-[[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine;5-[3-[[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine?

The canonical SMILES for 5-[3-[[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine;5-[3-[[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine is COc1ncnc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c2ncc(F)cn2)nnc1[C@@H]1CCOC1.COc1ncnc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c2ncc(F)cn2)nnc1[C@H]1CCOC1.

What is the InChIKey of 5-[3-[[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine;5-[3-[[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine?

The InChIKey is LGGGGJMCGKELPS-VAFSPFERSA-N. The full InChI is InChI=1S/2C23H30FN7O6S/c2*1-13(2)37-19(20-25-8-16(24)9-26-20)14(3)38(32,33)11-17-29-30-21(15-6-7-36-10-15)31(17)18-22(34-4)27-12-28-23(18)35-5/h2*8-9,12-15,19H,6-7,10-11H2,1-5H3/t14-,15+,19+;14-,15-,19+/m00/s1.

What are the key properties of 5-[3-[[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine;5-[3-[[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine?

5-[3-[[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine;5-[3-[[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine has a molecular weight of 1103.20 g/mol, XLogP of 3.95, 22 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine;5-[3-[[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine is sourced from PubChem (CID 159342013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).