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

C26H32N8O5S — CID 147399002

IUPAC4,6-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
SMILESCOc1ncnc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c2cnc(C)cn2)nnc1-c1cncc(C)c1
InChIInChI=1S/C26H32N8O5S/c1-15(2)39-23(20-12-28-17(4)10-29-20)18(5)40(35,36)13-21-32-33-24(19-8-16(3)9-27-11-19)34(21)22-25(37-6)30-14-31-26(22)38-7/h8-12,14-15,18,23H,13H2,1-7H3/t18-,23+/m0/s1
InChIKeyDOJJHHBQZCANJD-FDDCHVKYSA-N
MW568.66 g/mol
LogP3.01
Rot. Bonds11

About 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

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 (PubChem CID 147399002) has the molecular formula C26H32N8O5S and a molecular weight of 568.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,6-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
PubChem CID147399002
Molecular FormulaC26H32N8O5S
Molecular Weight568.66 g/mol
Exact Mass568.22
IUPAC Name4,6-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
SMILESCOc1ncnc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c2cnc(C)cn2)nnc1-c1cncc(C)c1
InChIInChI=1S/C26H32N8O5S/c1-15(2)39-23(20-12-28-17(4)10-29-20)18(5)40(35,36)13-21-32-33-24(19-8-16(3)9-27-11-19)34(21)22-25(37-6)30-14-31-26(22)38-7/h8-12,14-15,18,23H,13H2,1-7H3/t18-,23+/m0/s1
InChIKeyDOJJHHBQZCANJD-FDDCHVKYSA-N
XLogP3.01
TPSA156.99 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.66
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrazine
CID 158499110
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
2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methoxypyrimidine
CID 157266495
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-[(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
2-[(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrimidine
CID 158558045
2-[(1S,2S)-1-ethoxy-2-[[4-(2-methoxy-6-methylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-methylpyrimidine
CID 149466450
(1S,2S)-N-[5-cyclobutyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
CID 139508994
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
N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
CID 134542364
2-[(1R)-1-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-methylpyrimidine
CID 159354939
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ncnc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c2cnc(C)cn2)nnc1-c1cncc(C)c1.
What is the InChIKey of 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?
The InChIKey is DOJJHHBQZCANJD-FDDCHVKYSA-N. The full InChI is InChI=1S/C26H32N8O5S/c1-15(2)39-23(20-12-28-17(4)10-29-20)18(5)40(35,36)13-21-32-33-24(19-8-16(3)9-27-11-19)34(21)22-25(37-6)30-14-31-26(22)38-7/h8-12,14-15,18,23H,13H2,1-7H3/t18-,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 568.66 g/mol, XLogP of 3.01, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 147399002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).