6-amino-5-[2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione

C22H26N6O5S — CID 16537735

IUPAC6-amino-5-[2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCOc1ccc(-c2nnc(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)n2CC2CCCO2)cc1
InChIInChI=1S/C22H26N6O5S/c1-26-18(23)17(20(30)27(2)22(26)31)16(29)12-34-21-25-24-19(13-6-8-14(32-3)9-7-13)28(21)11-15-5-4-10-33-15/h6-9,15H,4-5,10-12,23H2,1-3H3
InChIKeyVOOXLCIWCBKWRS-UHFFFAOYSA-N
MW486.55 g/mol
LogP1.09
Rot. Bonds8

About 6-amino-5-[2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione

6-amino-5-[2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 16537735) has the molecular formula C22H26N6O5S and a molecular weight of 486.55 g/mol. Its IUPAC name is 6-amino-5-[2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID16537735
Molecular FormulaC22H26N6O5S
Molecular Weight486.55 g/mol
Exact Mass486.17
IUPAC Name6-amino-5-[2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCOc1ccc(-c2nnc(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)n2CC2CCCO2)cc1
InChIInChI=1S/C22H26N6O5S/c1-26-18(23)17(20(30)27(2)22(26)31)16(29)12-34-21-25-24-19(13-6-8-14(32-3)9-7-13)28(21)11-15-5-4-10-33-15/h6-9,15H,4-5,10-12,23H2,1-3H3
InChIKeyVOOXLCIWCBKWRS-UHFFFAOYSA-N
XLogP1.09
TPSA136.26 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.55
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 6-amino-5-[2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione with MolForge

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Related Compounds

6-amino-5-[2-[[5-(4-chlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 2457351
2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 7862241
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41217939
2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 7459371
N-cyclopropyl-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7459395
methyl 5-[2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42976035
1-[2-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]imidazolidin-2-one
CID 8010755
6-[2-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,4-dihydro-1H-quinolin-2-one
CID 25382223
2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone
CID 24521119
(3S)-5-[2-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one
CID 25362255
3-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 78761722
3-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 7459369

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione (CID 16537735) is 6-amino-5-[2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione is COc1ccc(-c2nnc(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)n2CC2CCCO2)cc1.
What is the InChIKey of 6-amino-5-[2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is VOOXLCIWCBKWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O5S/c1-26-18(23)17(20(30)27(2)22(26)31)16(29)12-34-21-25-24-19(13-6-8-14(32-3)9-7-13)28(21)11-15-5-4-10-33-15/h6-9,15H,4-5,10-12,23H2,1-3H3.
What are the key properties of 6-amino-5-[2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
6-amino-5-[2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 486.55 g/mol, XLogP of 1.09, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 16537735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).