5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]pyrimidine

C21H24ClN5O5S — CID 147730985

IUPAC5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]pyrimidine
SMILESCOc1cccc(OC)c1-n1c(CS(=O)(=O)CCc2ncc(Cl)cn2)nnc1[C@@H]1CCOC1
InChIInChI=1S/C21H24ClN5O5S/c1-30-16-4-3-5-17(31-2)20(16)27-19(25-26-21(27)14-6-8-32-12-14)13-33(28,29)9-7-18-23-10-15(22)11-24-18/h3-5,10-11,14H,6-9,12-13H2,1-2H3/t14-/m1/s1
InChIKeyGYKMQOSIFCCYOL-CQSZACIVSA-N
MW493.97 g/mol
LogP2.39
Rot. Bonds9

About 5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]pyrimidine

5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]pyrimidine (PubChem CID 147730985) has the molecular formula C21H24ClN5O5S and a molecular weight of 493.97 g/mol. Its IUPAC name is 5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]pyrimidine.

Molecular Properties

Compound Name5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]pyrimidine
PubChem CID147730985
Molecular FormulaC21H24ClN5O5S
Molecular Weight493.97 g/mol
Exact Mass493.12
IUPAC Name5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]pyrimidine
SMILESCOc1cccc(OC)c1-n1c(CS(=O)(=O)CCc2ncc(Cl)cn2)nnc1[C@@H]1CCOC1
InChIInChI=1S/C21H24ClN5O5S/c1-30-16-4-3-5-17(31-2)20(16)27-19(25-26-21(27)14-6-8-32-12-14)13-33(28,29)9-7-18-23-10-15(22)11-24-18/h3-5,10-11,14H,6-9,12-13H2,1-2H3/t14-/m1/s1
InChIKeyGYKMQOSIFCCYOL-CQSZACIVSA-N
XLogP2.39
TPSA118.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

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
(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
2-[2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-methylpyrimidine
CID 158713300
2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrazine
CID 158677213
5-chloro-2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(oxolan-3-yloxymethyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine
CID 161122898
(2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide
CID 155052165
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
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
5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-3-(2-pyrrolidin-1-ylethyl)pyridine
CID 158634474
(7S)-5-[2-(5-chloropyrimidin-2-yl)ethylsulfonylmethyl]-7-(2,4-difluorophenyl)-11-methoxy-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene
CID 158253858
2-[(2R,3S)-3-[[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
CID 159937688

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]pyrimidine?
The IUPAC name of 5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]pyrimidine (CID 147730985) is 5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]pyrimidine.
What is the SMILES notation for 5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]pyrimidine?
The canonical SMILES for 5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]pyrimidine is COc1cccc(OC)c1-n1c(CS(=O)(=O)CCc2ncc(Cl)cn2)nnc1[C@@H]1CCOC1.
What is the InChIKey of 5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]pyrimidine?
The InChIKey is GYKMQOSIFCCYOL-CQSZACIVSA-N. The full InChI is InChI=1S/C21H24ClN5O5S/c1-30-16-4-3-5-17(31-2)20(16)27-19(25-26-21(27)14-6-8-32-12-14)13-33(28,29)9-7-18-23-10-15(22)11-24-18/h3-5,10-11,14H,6-9,12-13H2,1-2H3/t14-/m1/s1.
What are the key properties of 5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]pyrimidine?
5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]pyrimidine has a molecular weight of 493.97 g/mol, XLogP of 2.39, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]pyrimidine is sourced from PubChem (CID 147730985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).