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

C22H26N8O5S2 — CID 160604740

IUPAC4-[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
SMILESCOc1ncnc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C)cn2)nnc1-c1csc(C)n1
InChIInChI=1S/C22H26N8O5S2/c1-12-7-23-19(24-8-12)18(33-4)13(2)37(31,32)10-16-28-29-20(15-9-36-14(3)27-15)30(16)17-21(34-5)25-11-26-22(17)35-6/h7-9,11,13,18H,10H2,1-6H3/t13-,18-/m0/s1
InChIKeyRESPBMQCXWEPEY-UGSOOPFHSA-N
MW546.64 g/mol
LogP2.30
Rot. Bonds10

About 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

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 (PubChem CID 160604740) has the molecular formula C22H26N8O5S2 and a molecular weight of 546.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID160604740
Molecular FormulaC22H26N8O5S2
Molecular Weight546.64 g/mol
Exact Mass546.15
IUPAC Name4-[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
SMILESCOc1ncnc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C)cn2)nnc1-c1csc(C)n1
InChIInChI=1S/C22H26N8O5S2/c1-12-7-23-19(24-8-12)18(33-4)13(2)37(31,32)10-16-28-29-20(15-9-36-14(3)27-15)30(16)17-21(34-5)25-11-26-22(17)35-6/h7-9,11,13,18H,10H2,1-6H3/t13-,18-/m0/s1
InChIKeyRESPBMQCXWEPEY-UGSOOPFHSA-N
XLogP2.30
TPSA156.99 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.64
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Related Compounds

2-[(1R,2S)-1-methoxy-2-[[5-(6-methoxy-2-pyridinyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-methylpyrimidine
CID 147427518
2-[(1R,2S)-2-[[4-(2,6-difluorophenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine;2,2,2-trifluoroacetic acid
CID 158879300
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
(1R,2S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 134522819
(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)propan-1-ol
CID 161499866
5-[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(2S)-2-(difluoromethyl)cyclobutyl]-1,2,4-triazol-4-yl]-4-methoxy-6-methylpyrimidine
CID 160519053
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,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-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-ethoxypropyl]-5-methylpyrimidine
CID 147016529
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-[(1R,2S)-2-[[4-(2-methoxy-6-methylphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-prop-2-enoxypropyl]-5-methylpyrimidine
CID 162124450
N-[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfinamide
CID 155197375

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ncnc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C)cn2)nnc1-c1csc(C)n1.
What is the InChIKey of 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?
The InChIKey is RESPBMQCXWEPEY-UGSOOPFHSA-N. The full InChI is InChI=1S/C22H26N8O5S2/c1-12-7-23-19(24-8-12)18(33-4)13(2)37(31,32)10-16-28-29-20(15-9-36-14(3)27-15)30(16)17-21(34-5)25-11-26-22(17)35-6/h7-9,11,13,18H,10H2,1-6H3/t13-,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 546.64 g/mol, XLogP of 2.30, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160604740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).