2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methyltriazol-4-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine

C21H23FN8O4S — CID 158371522

IUPAC2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methyltriazol-4-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine
SMILESCOc1cccc(OC)c1-n1c(CS(=O)(=O)[C@H](C)Cc2ncc(F)cn2)nnc1-c1cn(C)nn1
InChIInChI=1S/C21H23FN8O4S/c1-13(8-18-23-9-14(22)10-24-18)35(31,32)12-19-26-27-21(15-11-29(2)28-25-15)30(19)20-16(33-3)6-5-7-17(20)34-4/h5-7,9-11,13H,8,12H2,1-4H3/t13-/m1/s1
InChIKeyGHTRHXYKDJVQDM-CYBMUJFWSA-N
MW502.53 g/mol
LogP1.56
Rot. Bonds9

About 2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methyltriazol-4-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine

2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methyltriazol-4-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine (PubChem CID 158371522) has the molecular formula C21H23FN8O4S and a molecular weight of 502.53 g/mol. Its IUPAC name is 2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methyltriazol-4-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine.

Molecular Properties

Compound Name2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methyltriazol-4-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine
PubChem CID158371522
Molecular FormulaC21H23FN8O4S
Molecular Weight502.53 g/mol
Exact Mass502.15
IUPAC Name2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methyltriazol-4-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine
SMILESCOc1cccc(OC)c1-n1c(CS(=O)(=O)[C@H](C)Cc2ncc(F)cn2)nnc1-c1cn(C)nn1
InChIInChI=1S/C21H23FN8O4S/c1-13(8-18-23-9-14(22)10-24-18)35(31,32)12-19-26-27-21(15-11-29(2)28-25-15)30(19)20-16(33-3)6-5-7-17(20)34-4/h5-7,9-11,13H,8,12H2,1-4H3/t13-/m1/s1
InChIKeyGHTRHXYKDJVQDM-CYBMUJFWSA-N
XLogP1.56
TPSA139.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.53
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine
CID 157333897
(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methyltriazol-4-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 134542140
2-[4-(2,6-dimethoxyphenyl)-5-[[(2R)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-1,3-oxazole;2-[4-(2,6-dimethoxyphenyl)-5-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-1,3-oxazole
CID 157052890
6-[4-(2,6-dimethoxyphenyl)-5-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-N,N-dimethylpyridine-2-carboxamide
CID 146919611
2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-methoxy-4-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine
CID 158154513
2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;methane
CID 158748549
2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine
CID 160998770
5-[3-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine
CID 162173921
2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine
CID 147353729
2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethenyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethenyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine
CID 162264059
5-[3-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine
CID 159881620
2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-fluoropyrimidine
CID 159461139

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methyltriazol-4-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine?
The IUPAC name of 2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methyltriazol-4-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine (CID 158371522) is 2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methyltriazol-4-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine.
What is the SMILES notation for 2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methyltriazol-4-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine?
The canonical SMILES for 2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methyltriazol-4-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine is COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@H](C)Cc2ncc(F)cn2)nnc1-c1cn(C)nn1.
What is the InChIKey of 2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methyltriazol-4-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine?
The InChIKey is GHTRHXYKDJVQDM-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H23FN8O4S/c1-13(8-18-23-9-14(22)10-24-18)35(31,32)12-19-26-27-21(15-11-29(2)28-25-15)30(19)20-16(33-3)6-5-7-17(20)34-4/h5-7,9-11,13H,8,12H2,1-4H3/t13-/m1/s1.
What are the key properties of 2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methyltriazol-4-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine?
2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methyltriazol-4-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine has a molecular weight of 502.53 g/mol, XLogP of 1.56, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methyltriazol-4-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine is sourced from PubChem (CID 158371522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).