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

C18H20N6O3S — CID 3966440

IUPAC6-amino-5-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCCc1ccc(-c2nc(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)n[nH]2)cc1
InChIInChI=1S/C18H20N6O3S/c1-4-10-5-7-11(8-6-10)15-20-17(22-21-15)28-9-12(25)13-14(19)23(2)18(27)24(3)16(13)26/h5-8H,4,9,19H2,1-3H3,(H,20,21,22)
InChIKeyWVWWGDFGIDDSIO-UHFFFAOYSA-N
MW400.46 g/mol
LogP0.99
Rot. Bonds6

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

6-amino-5-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 3966440) has the molecular formula C18H20N6O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is 6-amino-5-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID3966440
Molecular FormulaC18H20N6O3S
Molecular Weight400.46 g/mol
Exact Mass400.13
IUPAC Name6-amino-5-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCCc1ccc(-c2nc(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)n[nH]2)cc1
InChIInChI=1S/C18H20N6O3S/c1-4-10-5-7-11(8-6-10)15-20-17(22-21-15)28-9-12(25)13-14(19)23(2)18(27)24(3)16(13)26/h5-8H,4,9,19H2,1-3H3,(H,20,21,22)
InChIKeyWVWWGDFGIDDSIO-UHFFFAOYSA-N
XLogP0.99
TPSA128.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione (CID 3966440) is 6-amino-5-[2-[[5-(4-ethylphenyl)-1H-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-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione is CCc1ccc(-c2nc(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)n[nH]2)cc1.
What is the InChIKey of 6-amino-5-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is WVWWGDFGIDDSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3S/c1-4-10-5-7-11(8-6-10)15-20-17(22-21-15)28-9-12(25)13-14(19)23(2)18(27)24(3)16(13)26/h5-8H,4,9,19H2,1-3H3,(H,20,21,22).
What are the key properties of 6-amino-5-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
6-amino-5-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 400.46 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 3966440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).