6-amino-5-[2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione

C23H23N7O4S — CID 2127032

IUPAC6-amino-5-[2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCCOc1ccc(-n2c(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nnc2-c2cccnc2)cc1
InChIInChI=1S/C23H23N7O4S/c1-4-34-16-9-7-15(8-10-16)30-20(14-6-5-11-25-12-14)26-27-22(30)35-13-17(31)18-19(24)28(2)23(33)29(3)21(18)32/h5-12H,4,13,24H2,1-3H3
InChIKeyBLNRTQZMBKROJU-UHFFFAOYSA-N
MW493.55 g/mol
LogP1.68
Rot. Bonds8

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

6-amino-5-[2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 2127032) has the molecular formula C23H23N7O4S and a molecular weight of 493.55 g/mol. Its IUPAC name is 6-amino-5-[2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID2127032
Molecular FormulaC23H23N7O4S
Molecular Weight493.55 g/mol
Exact Mass493.15
IUPAC Name6-amino-5-[2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCCOc1ccc(-n2c(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nnc2-c2cccnc2)cc1
InChIInChI=1S/C23H23N7O4S/c1-4-34-16-9-7-15(8-10-16)30-20(14-6-5-11-25-12-14)26-27-22(30)35-13-17(31)18-19(24)28(2)23(33)29(3)21(18)32/h5-12H,4,13,24H2,1-3H3
InChIKeyBLNRTQZMBKROJU-UHFFFAOYSA-N
XLogP1.68
TPSA139.92 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.55
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione (CID 2127032) is 6-amino-5-[2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione is CCOc1ccc(-n2c(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nnc2-c2cccnc2)cc1.
What is the InChIKey of 6-amino-5-[2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is BLNRTQZMBKROJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O4S/c1-4-34-16-9-7-15(8-10-16)30-20(14-6-5-11-25-12-14)26-27-22(30)35-13-17(31)18-19(24)28(2)23(33)29(3)21(18)32/h5-12H,4,13,24H2,1-3H3.
What are the key properties of 6-amino-5-[2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
6-amino-5-[2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 493.55 g/mol, XLogP of 1.68, 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-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 2127032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).