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

C26H35N5O6S — CID 159009708

IUPAC5-[3-[[(1R,2R)-1-(3,3-dimethylcyclobutyl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-(3-methoxyphenyl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine
SMILESCOc1cccc(-c2nnc(CS(=O)(=O)[C@H](C)[C@H](OC)C3CC(C)(C)C3)n2-c2c(OC)ncnc2OC)c1
InChIInChI=1S/C26H35N5O6S/c1-16(22(35-5)18-12-26(2,3)13-18)38(32,33)14-20-29-30-23(17-9-8-10-19(11-17)34-4)31(20)21-24(36-6)27-15-28-25(21)37-7/h8-11,15-16,18,22H,12-14H2,1-7H3/t16-,22+/m1/s1
InChIKeyLQQLJAMGJQEIHZ-ZHRRBRCNSA-N
MW545.66 g/mol
LogP3.50
Rot. Bonds11

About 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

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 (PubChem CID 159009708) has the molecular formula C26H35N5O6S and a molecular weight of 545.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[3-[[(1R,2R)-1-(3,3-dimethylcyclobutyl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-(3-methoxyphenyl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine
PubChem CID159009708
Molecular FormulaC26H35N5O6S
Molecular Weight545.66 g/mol
Exact Mass545.23
IUPAC Name5-[3-[[(1R,2R)-1-(3,3-dimethylcyclobutyl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-(3-methoxyphenyl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine
SMILESCOc1cccc(-c2nnc(CS(=O)(=O)[C@H](C)[C@H](OC)C3CC(C)(C)C3)n2-c2c(OC)ncnc2OC)c1
InChIInChI=1S/C26H35N5O6S/c1-16(22(35-5)18-12-26(2,3)13-18)38(32,33)14-20-29-30-23(17-9-8-10-19(11-17)34-4)31(20)21-24(36-6)27-15-28-25(21)37-7/h8-11,15-16,18,22H,12-14H2,1-7H3/t16-,22+/m1/s1
InChIKeyLQQLJAMGJQEIHZ-ZHRRBRCNSA-N
XLogP3.50
TPSA127.55 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.66
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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
(1R,2S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 134523023
2-[5-[[(1S,2R)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine;2-[5-[[(1R,2R)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine;bis(2-[5-[[(1R,2S)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine)
CID 159624570
2-[5-[[(1S,2R)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine;2-[5-[[(1S,2S)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine;2-[5-[[(1R,2R)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine;2-[5-[[(1R,2S)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine
CID 159624574
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
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
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-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
CID 152822057
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
5-[3-[[(3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidin-3-yl]sulfonylmethyl]-5-pyridin-3-yl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine;5-[3-[[(3S,5S)-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidin-3-yl]sulfonylmethyl]-5-pyridin-3-yl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine
CID 159623740
6-[4-(2,6-dimethoxyphenyl)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]quinoxaline
CID 158299649
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(-c2nnc(CS(=O)(=O)[C@H](C)[C@H](OC)C3CC(C)(C)C3)n2-c2c(OC)ncnc2OC)c1.
What is the InChIKey of 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?
The InChIKey is LQQLJAMGJQEIHZ-ZHRRBRCNSA-N. The full InChI is InChI=1S/C26H35N5O6S/c1-16(22(35-5)18-12-26(2,3)13-18)38(32,33)14-20-29-30-23(17-9-8-10-19(11-17)34-4)31(20)21-24(36-6)27-15-28-25(21)37-7/h8-11,15-16,18,22H,12-14H2,1-7H3/t16-,22+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 545.66 g/mol, XLogP of 3.50, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159009708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).