2-[(1R)-1-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-methylpyrimidine

C24H26N6O4S — CID 159354939

IUPAC2-[(1R)-1-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-methylpyrimidine
SMILESCOc1cccc(OC)c1-n1c(CS(=O)(=O)[C@H](C)c2ncc(C)cn2)nnc1-c1cncc(C)c1
InChIInChI=1S/C24H26N6O4S/c1-15-9-18(13-25-10-15)24-29-28-21(30(24)22-19(33-4)7-6-8-20(22)34-5)14-35(31,32)17(3)23-26-11-16(2)12-27-23/h6-13,17H,14H2,1-5H3/t17-/m1/s1
InChIKeyNOPMUKRBSHXCLP-QGZVFWFLSA-N
MW494.58 g/mol
LogP3.43
Rot. Bonds8

About 2-[(1R)-1-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-methylpyrimidine

2-[(1R)-1-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-methylpyrimidine (PubChem CID 159354939) has the molecular formula C24H26N6O4S and a molecular weight of 494.58 g/mol. Its IUPAC name is 2-[(1R)-1-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-methylpyrimidine.

Molecular Properties

Compound Name2-[(1R)-1-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-methylpyrimidine
PubChem CID159354939
Molecular FormulaC24H26N6O4S
Molecular Weight494.58 g/mol
Exact Mass494.17
IUPAC Name2-[(1R)-1-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-methylpyrimidine
SMILESCOc1cccc(OC)c1-n1c(CS(=O)(=O)[C@H](C)c2ncc(C)cn2)nnc1-c1cncc(C)c1
InChIInChI=1S/C24H26N6O4S/c1-15-9-18(13-25-10-15)24-29-28-21(30(24)22-19(33-4)7-6-8-20(22)34-5)14-35(31,32)17(3)23-26-11-16(2)12-27-23/h6-13,17H,14H2,1-5H3/t17-/m1/s1
InChIKeyNOPMUKRBSHXCLP-QGZVFWFLSA-N
XLogP3.43
TPSA121.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

(1S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)ethanol;(1R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)ethanol
CID 162179136
2-[(1S,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-ethoxypropyl]-5-methylpyrimidine;2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-ethoxypropyl]-5-methylpyrimidine
CID 158584052
2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methoxypyrimidine
CID 157266495
2-[(1R,2S)-2-[[4-[2-(difluoromethoxy)-6-methoxyphenyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine
CID 146818893
2-[(1S,2S)-1-ethoxy-2-[[4-(2-methoxy-6-methylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-methylpyrimidine
CID 149466450
(2R)-1-[(1S,2R)-2-[[4-(2-methoxy-6-methylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)propoxy]propan-2-ol
CID 160688952
1-[(1S,2R)-2-[[4-(2-methoxy-6-methylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)propoxy]propan-2-one;1-[(1R,2S)-2-[[4-(2-methoxy-6-methylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)propoxy]propan-2-one
CID 158236718
2-[(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrimidine
CID 158558045
2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrazine
CID 158499110
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-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-fluorobutan-2-yl]pyrimidine-5-carbonitrile
CID 160830930
(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide
CID 122701936

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-methylpyrimidine?
The IUPAC name of 2-[(1R)-1-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-methylpyrimidine (CID 159354939) is 2-[(1R)-1-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-methylpyrimidine.
What is the SMILES notation for 2-[(1R)-1-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-methylpyrimidine?
The canonical SMILES for 2-[(1R)-1-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-methylpyrimidine is COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@H](C)c2ncc(C)cn2)nnc1-c1cncc(C)c1.
What is the InChIKey of 2-[(1R)-1-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-methylpyrimidine?
The InChIKey is NOPMUKRBSHXCLP-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H26N6O4S/c1-15-9-18(13-25-10-15)24-29-28-21(30(24)22-19(33-4)7-6-8-20(22)34-5)14-35(31,32)17(3)23-26-11-16(2)12-27-23/h6-13,17H,14H2,1-5H3/t17-/m1/s1.
What are the key properties of 2-[(1R)-1-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-methylpyrimidine?
2-[(1R)-1-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-methylpyrimidine has a molecular weight of 494.58 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-methylpyrimidine is sourced from PubChem (CID 159354939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).