2-[(2R,3S)-3-[[5-cyclohexyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine

C26H35N5O4S — CID 147752249

IUPAC2-[(2R,3S)-3-[[5-cyclohexyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
SMILESCOc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C)cn2)nnc1C1CCCCC1
InChIInChI=1S/C26H35N5O4S/c1-17-14-27-25(28-15-17)18(2)19(3)36(32,33)16-23-29-30-26(20-10-7-6-8-11-20)31(23)24-21(34-4)12-9-13-22(24)35-5/h9,12-15,18-20H,6-8,10-11,16H2,1-5H3/t18-,19-/m0/s1
InChIKeyHCKVTCLEVGVVFC-OALUTQOASA-N
MW513.66 g/mol
LogP4.54
Rot. Bonds9

About 2-[(2R,3S)-3-[[5-cyclohexyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine

2-[(2R,3S)-3-[[5-cyclohexyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine (PubChem CID 147752249) has the molecular formula C26H35N5O4S and a molecular weight of 513.66 g/mol. Its IUPAC name is 2-[(2R,3S)-3-[[5-cyclohexyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine.

Molecular Properties

Compound Name2-[(2R,3S)-3-[[5-cyclohexyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
PubChem CID147752249
Molecular FormulaC26H35N5O4S
Molecular Weight513.66 g/mol
Exact Mass513.24
IUPAC Name2-[(2R,3S)-3-[[5-cyclohexyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
SMILESCOc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C)cn2)nnc1C1CCCCC1
InChIInChI=1S/C26H35N5O4S/c1-17-14-27-25(28-15-17)18(2)19(3)36(32,33)16-23-29-30-26(20-10-7-6-8-11-20)31(23)24-21(34-4)12-9-13-22(24)35-5/h9,12-15,18-20H,6-8,10-11,16H2,1-5H3/t18-,19-/m0/s1
InChIKeyHCKVTCLEVGVVFC-OALUTQOASA-N
XLogP4.54
TPSA109.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(2R,3S)-3-[[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
CID 159937688
5-chloro-2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine
CID 146822181
5-chloro-2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine;5-chloro-2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-[(3R)-oxan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine
CID 161049575
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
2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
CID 152822057
2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrimidine;2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(2R)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrimidine
CID 159356781
2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-5,5-dimethyloxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrimidine
CID 147450124
(3S)-3-[4-(2,6-dimethoxyphenyl)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-2,3-dihydroinden-1-one
CID 158480394
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
2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
CID 149361448
5-chloro-2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(oxetan-3-ylmethyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine
CID 162056110
(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-[[5-cyclohexyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine?
The IUPAC name of 2-[(2R,3S)-3-[[5-cyclohexyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine (CID 147752249) is 2-[(2R,3S)-3-[[5-cyclohexyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine.
What is the SMILES notation for 2-[(2R,3S)-3-[[5-cyclohexyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine?
The canonical SMILES for 2-[(2R,3S)-3-[[5-cyclohexyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine is COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C)cn2)nnc1C1CCCCC1.
What is the InChIKey of 2-[(2R,3S)-3-[[5-cyclohexyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine?
The InChIKey is HCKVTCLEVGVVFC-OALUTQOASA-N. The full InChI is InChI=1S/C26H35N5O4S/c1-17-14-27-25(28-15-17)18(2)19(3)36(32,33)16-23-29-30-26(20-10-7-6-8-11-20)31(23)24-21(34-4)12-9-13-22(24)35-5/h9,12-15,18-20H,6-8,10-11,16H2,1-5H3/t18-,19-/m0/s1.
What are the key properties of 2-[(2R,3S)-3-[[5-cyclohexyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine?
2-[(2R,3S)-3-[[5-cyclohexyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine has a molecular weight of 513.66 g/mol, XLogP of 4.54, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-3-[[5-cyclohexyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine is sourced from PubChem (CID 147752249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).