2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;methane

C49H54F2N12O8S2 — CID 157049351

About 2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;methane

2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;methane (PubChem CID 157049351) has the molecular formula C49H54F2N12O8S2 and a molecular weight of 1041.18 g/mol. Its IUPAC name is 2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;methane.

Molecular Properties

• Compound Name: 2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;methane
• PubChem CID: 157049351
• Molecular Formula: C49H54F2N12O8S2
• Molecular Weight: 1041.18 g/mol
• Exact Mass: 1040.36
• IUPAC Name: 2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;methane
• SMILES: C.COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)Cc2ncc(F)cn2)nnc1-c1cc(C)ccn1.COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@H](C)Cc2ncc(F)cn2)nnc1-c1cc(C)ccn1
• InChI: InChI=1S/2C24H25FN6O4S.CH4/c2*1-15-8-9-26-18(10-15)24-30-29-22(31(24)23-19(34-3)6-5-7-20(23)35-4)14-36(32,33)16(2)11-21-27-12-17(25)13-28-21;/h2*5-10,12-13,16H,11,14H2,1-4H3;1H4/t2*16-;/m10./s1
• InChIKey: AAABZEULRLTPQZ-CQYLEEIWSA-N
• XLogP: 6.90
• TPSA: 243.96 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.18
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;methane?

The IUPAC name of 2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;methane (CID 157049351) is 2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;methane.

What is the SMILES notation for 2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;methane?

The canonical SMILES for 2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;methane is C.COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)Cc2ncc(F)cn2)nnc1-c1cc(C)ccn1.COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@H](C)Cc2ncc(F)cn2)nnc1-c1cc(C)ccn1.

What is the InChIKey of 2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;methane?

The InChIKey is AAABZEULRLTPQZ-CQYLEEIWSA-N. The full InChI is InChI=1S/2C24H25FN6O4S.CH4/c2*1-15-8-9-26-18(10-15)24-30-29-22(31(24)23-19(34-3)6-5-7-20(23)35-4)14-36(32,33)16(2)11-21-27-12-17(25)13-28-21;/h2*5-10,12-13,16H,11,14H2,1-4H3;1H4/t2*16-;/m10./s1.

What are the key properties of 2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;methane?

2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;methane has a molecular weight of 1041.18 g/mol, XLogP of 6.90, 18 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;methane is sourced from PubChem (CID 157049351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).