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

C23H26N8O4S — CID 147315770

IUPAC4,6-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
SMILESCOc1ncnc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C)cn2)nnc1-c1ccccn1
InChIInChI=1S/C23H26N8O4S/c1-14-10-25-20(26-11-14)15(2)16(3)36(32,33)12-18-29-30-21(17-8-6-7-9-24-17)31(18)19-22(34-4)27-13-28-23(19)35-5/h6-11,13,15-16H,12H2,1-5H3/t15-,16-/m0/s1
InChIKeyCYVITWHUCHQXBY-HOTGVXAUSA-N
MW510.58 g/mol
LogP2.34
Rot. Bonds9

About 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

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 (PubChem CID 147315770) has the molecular formula C23H26N8O4S and a molecular weight of 510.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,6-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
PubChem CID147315770
Molecular FormulaC23H26N8O4S
Molecular Weight510.58 g/mol
Exact Mass510.18
IUPAC Name4,6-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
SMILESCOc1ncnc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C)cn2)nnc1-c1ccccn1
InChIInChI=1S/C23H26N8O4S/c1-14-10-25-20(26-11-14)15(2)16(3)36(32,33)12-18-29-30-21(17-8-6-7-9-24-17)31(18)19-22(34-4)27-13-28-23(19)35-5/h6-11,13,15-16H,12H2,1-5H3/t15-,16-/m0/s1
InChIKeyCYVITWHUCHQXBY-HOTGVXAUSA-N
XLogP2.34
TPSA147.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.58
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
CID 149361448
2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
CID 152822057
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-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole
CID 160604740
2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-ethyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine
CID 152934537
2-[(1R,2S)-2-[[4-(1,3-dimethoxypropan-2-yl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine
CID 162032330
2-[(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
CID 153064701
(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)propan-1-ol
CID 147770259
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
2-[(2R,3S)-3-[[4-(2-methoxy-6-methylphenyl)-5-(1-pyridin-2-ylcyclobutyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
CID 158044331
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-[[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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ncnc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C)cn2)nnc1-c1ccccn1.
What is the InChIKey of 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?
The InChIKey is CYVITWHUCHQXBY-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H26N8O4S/c1-14-10-25-20(26-11-14)15(2)16(3)36(32,33)12-18-29-30-21(17-8-6-7-9-24-17)31(18)19-22(34-4)27-13-28-23(19)35-5/h6-11,13,15-16H,12H2,1-5H3/t15-,16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 510.58 g/mol, XLogP of 2.34, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 147315770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).