2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2R,5R)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine

C21H32FN5O5S — CID 161209291

IUPAC2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2R,5R)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine
SMILESCOCC(COC)n1c(CS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(F)cn2)nnc1[C@H]1CC[C@@H](C)O1
InChIInChI=1S/C21H32FN5O5S/c1-13-6-7-18(32-13)21-26-25-19(27(21)17(10-30-4)11-31-5)12-33(28,29)15(3)14(2)20-23-8-16(22)9-24-20/h8-9,13-15,17-18H,6-7,10-12H2,1-5H3/t13-,14+,15+,18-/m1/s1
InChIKeyCPTJFCALPXVHQY-LDDOYCOJSA-N
MW485.58 g/mol
LogP2.39
Rot. Bonds11

About 2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2R,5R)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine

2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2R,5R)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine (PubChem CID 161209291) has the molecular formula C21H32FN5O5S and a molecular weight of 485.58 g/mol. Its IUPAC name is 2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2R,5R)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine.

Molecular Properties

Compound Name2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2R,5R)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine
PubChem CID161209291
Molecular FormulaC21H32FN5O5S
Molecular Weight485.58 g/mol
Exact Mass485.21
IUPAC Name2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2R,5R)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine
SMILESCOCC(COC)n1c(CS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(F)cn2)nnc1[C@H]1CC[C@@H](C)O1
InChIInChI=1S/C21H32FN5O5S/c1-13-6-7-18(32-13)21-26-25-19(27(21)17(10-30-4)11-31-5)12-33(28,29)15(3)14(2)20-23-8-16(22)9-24-20/h8-9,13-15,17-18H,6-7,10-12H2,1-5H3/t13-,14+,15+,18-/m1/s1
InChIKeyCPTJFCALPXVHQY-LDDOYCOJSA-N
XLogP2.39
TPSA118.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2R,5R)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine with MolForge

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Related Compounds

5-chloro-2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2R,5R)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine;5-chloro-2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2S,5S)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine
CID 160546979
5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(1-methylcyclopropyl)-5-[(2S,5S)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine;5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(1-methylcyclopropyl)-5-[(2R,5R)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine
CID 158969591
2-[(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-[(2R)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
CID 160843866
3-(5-chloro-2-pyridinyl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(5-methyloxolan-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfinamide
CID 155052296
5-chloro-2-[(1R,2S)-2-[[5-[(2R)-1,4-dioxan-2-yl]-4-pentan-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine
CID 161314341
5-chloro-2-[(2R,3S)-3-[[4-[(2S)-1-methoxypropan-2-yl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine
CID 160800134
5-chloro-2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-[(2R)-oxan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine
CID 158138311
4-(1,3-dimethoxypropan-2-yl)-N-[1-methoxy-1-(5-methoxypyrazin-2-yl)propan-2-yl]sulfanyl-5-(5-methyloxolan-2-yl)-1,2,4-triazol-3-amine
CID 155052297
2-[(2R,3S)-3-[[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
CID 159937688
2-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine
CID 159326921
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
(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)propan-1-ol;(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)propan-1-ol
CID 159978416

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2R,5R)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine?
The IUPAC name of 2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2R,5R)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine (CID 161209291) is 2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2R,5R)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine.
What is the SMILES notation for 2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2R,5R)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine?
The canonical SMILES for 2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2R,5R)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine is COCC(COC)n1c(CS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(F)cn2)nnc1[C@H]1CC[C@@H](C)O1.
What is the InChIKey of 2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2R,5R)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine?
The InChIKey is CPTJFCALPXVHQY-LDDOYCOJSA-N. The full InChI is InChI=1S/C21H32FN5O5S/c1-13-6-7-18(32-13)21-26-25-19(27(21)17(10-30-4)11-31-5)12-33(28,29)15(3)14(2)20-23-8-16(22)9-24-20/h8-9,13-15,17-18H,6-7,10-12H2,1-5H3/t13-,14+,15+,18-/m1/s1.
What are the key properties of 2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2R,5R)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine?
2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2R,5R)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine has a molecular weight of 485.58 g/mol, XLogP of 2.39, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2R,5R)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine is sourced from PubChem (CID 161209291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).