5-[3-[[(2S,3R)-3-(5-chloro-2-pyridinyl)butan-2-yl]sulfonylmethyl]-5-phenyl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine

C24H25ClN6O4S — CID 158917540

IUPAC5-[3-[[(2S,3R)-3-(5-chloro-2-pyridinyl)butan-2-yl]sulfonylmethyl]-5-phenyl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine
SMILESCOc1ncnc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](C)c2ccc(Cl)cn2)nnc1-c1ccccc1
InChIInChI=1S/C24H25ClN6O4S/c1-15(19-11-10-18(25)12-26-19)16(2)36(32,33)13-20-29-30-22(17-8-6-5-7-9-17)31(20)21-23(34-3)27-14-28-24(21)35-4/h5-12,14-16H,13H2,1-4H3/t15-,16-/m0/s1
InChIKeyJHKONXHDOOGEQL-HOTGVXAUSA-N
MW529.02 g/mol
LogP3.90
Rot. Bonds9

About 5-[3-[[(2S,3R)-3-(5-chloro-2-pyridinyl)butan-2-yl]sulfonylmethyl]-5-phenyl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine

5-[3-[[(2S,3R)-3-(5-chloro-2-pyridinyl)butan-2-yl]sulfonylmethyl]-5-phenyl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine (PubChem CID 158917540) has the molecular formula C24H25ClN6O4S and a molecular weight of 529.02 g/mol. Its IUPAC name is 5-[3-[[(2S,3R)-3-(5-chloro-2-pyridinyl)butan-2-yl]sulfonylmethyl]-5-phenyl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine.

Molecular Properties

Compound Name5-[3-[[(2S,3R)-3-(5-chloro-2-pyridinyl)butan-2-yl]sulfonylmethyl]-5-phenyl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine
PubChem CID158917540
Molecular FormulaC24H25ClN6O4S
Molecular Weight529.02 g/mol
Exact Mass528.13
IUPAC Name5-[3-[[(2S,3R)-3-(5-chloro-2-pyridinyl)butan-2-yl]sulfonylmethyl]-5-phenyl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine
SMILESCOc1ncnc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](C)c2ccc(Cl)cn2)nnc1-c1ccccc1
InChIInChI=1S/C24H25ClN6O4S/c1-15(19-11-10-18(25)12-26-19)16(2)36(32,33)13-20-29-30-22(17-8-6-5-7-9-17)31(20)21-23(34-3)27-14-28-24(21)35-4/h5-12,14-16H,13H2,1-4H3/t15-,16-/m0/s1
InChIKeyJHKONXHDOOGEQL-HOTGVXAUSA-N
XLogP3.90
TPSA121.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.02
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-[3-[[(2S,3R)-3-(5-chloro-2-pyridinyl)butan-2-yl]sulfonylmethyl]-5-phenyl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine with MolForge

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Related Compounds

2-[(2R,3S)-3-[[4-(2,4-dimethoxy-3-pyridinyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrazine
CID 149170595
3-(5-chloro-2-pyridinyl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
CID 134541666
5-chloro-2-[(2S,3R)-3-[[4-(2,4-dimethoxy-3-pyridinyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine
CID 158660042
2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
CID 152822057
4,6-dimethoxy-5-[3-[[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-5-pyridin-2-yl-1,2,4-triazol-4-yl]pyrimidine
CID 147315770
(2S,3R)-3-(5-chloro-2-pyridinyl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
CID 134543858
(1S,2R)-1-(5-chloropyrimidin-2-yl)-2-[[4-(2,4-dimethoxy-3-pyridinyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-ol
CID 158066012
5-[3-[[(2R,3S)-3-(5-fluoropyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine
CID 161491299
4,6-dimethoxy-5-[3-[[(1S,2S)-1-(5-methylpyrazin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-4-yl]pyrimidine
CID 147399002
5-[3-[[(1R,2R)-1-(3,3-dimethylcyclobutyl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-(3-methoxyphenyl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine
CID 159009708
(2R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 134522343
5-[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(1S,2S)-2-methylcyclopropyl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine
CID 158175286

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(2S,3R)-3-(5-chloro-2-pyridinyl)butan-2-yl]sulfonylmethyl]-5-phenyl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine?
The IUPAC name of 5-[3-[[(2S,3R)-3-(5-chloro-2-pyridinyl)butan-2-yl]sulfonylmethyl]-5-phenyl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine (CID 158917540) is 5-[3-[[(2S,3R)-3-(5-chloro-2-pyridinyl)butan-2-yl]sulfonylmethyl]-5-phenyl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine.
What is the SMILES notation for 5-[3-[[(2S,3R)-3-(5-chloro-2-pyridinyl)butan-2-yl]sulfonylmethyl]-5-phenyl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine?
The canonical SMILES for 5-[3-[[(2S,3R)-3-(5-chloro-2-pyridinyl)butan-2-yl]sulfonylmethyl]-5-phenyl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine is COc1ncnc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](C)c2ccc(Cl)cn2)nnc1-c1ccccc1.
What is the InChIKey of 5-[3-[[(2S,3R)-3-(5-chloro-2-pyridinyl)butan-2-yl]sulfonylmethyl]-5-phenyl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine?
The InChIKey is JHKONXHDOOGEQL-HOTGVXAUSA-N. The full InChI is InChI=1S/C24H25ClN6O4S/c1-15(19-11-10-18(25)12-26-19)16(2)36(32,33)13-20-29-30-22(17-8-6-5-7-9-17)31(20)21-23(34-3)27-14-28-24(21)35-4/h5-12,14-16H,13H2,1-4H3/t15-,16-/m0/s1.
What are the key properties of 5-[3-[[(2S,3R)-3-(5-chloro-2-pyridinyl)butan-2-yl]sulfonylmethyl]-5-phenyl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine?
5-[3-[[(2S,3R)-3-(5-chloro-2-pyridinyl)butan-2-yl]sulfonylmethyl]-5-phenyl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine has a molecular weight of 529.02 g/mol, XLogP of 3.90, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[(2S,3R)-3-(5-chloro-2-pyridinyl)butan-2-yl]sulfonylmethyl]-5-phenyl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine is sourced from PubChem (CID 158917540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).