1-(4-ethoxy-6-ethylpyrimidin-5-yl)sulfonothioyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea

C14H19N7O4S2 — CID 67918390

IUPAC1-(4-ethoxy-6-ethylpyrimidin-5-yl)sulfonothioyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
SMILESCCOc1ncnc(CC)c1S(=O)(=S)NC(=O)Nc1nc(C)nc(OC)n1
InChIInChI=1S/C14H19N7O4S2/c1-5-9-10(11(25-6-2)16-7-15-9)27(23,26)21-13(22)19-12-17-8(3)18-14(20-12)24-4/h7H,5-6H2,1-4H3,(H2,17,18,19,20,21,22)
InChIKeyKVDVUWWXLSUQIX-UHFFFAOYSA-N
MW413.49 g/mol
LogP0.78
Rot. Bonds7

About 1-(4-ethoxy-6-ethylpyrimidin-5-yl)sulfonothioyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea

1-(4-ethoxy-6-ethylpyrimidin-5-yl)sulfonothioyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea (PubChem CID 67918390) has the molecular formula C14H19N7O4S2 and a molecular weight of 413.49 g/mol. Its IUPAC name is 1-(4-ethoxy-6-ethylpyrimidin-5-yl)sulfonothioyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea.

Molecular Properties

Compound Name1-(4-ethoxy-6-ethylpyrimidin-5-yl)sulfonothioyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
PubChem CID67918390
Molecular FormulaC14H19N7O4S2
Molecular Weight413.49 g/mol
Exact Mass413.09
IUPAC Name1-(4-ethoxy-6-ethylpyrimidin-5-yl)sulfonothioyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
SMILESCCOc1ncnc(CC)c1S(=O)(=S)NC(=O)Nc1nc(C)nc(OC)n1
InChIInChI=1S/C14H19N7O4S2/c1-5-9-10(11(25-6-2)16-7-15-9)27(23,26)21-13(22)19-12-17-8(3)18-14(20-12)24-4/h7H,5-6H2,1-4H3,(H2,17,18,19,20,21,22)
InChIKeyKVDVUWWXLSUQIX-UHFFFAOYSA-N
XLogP0.78
TPSA141.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-6-ethylpyrimidin-5-yl)sulfonothioyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea?
The IUPAC name of 1-(4-ethoxy-6-ethylpyrimidin-5-yl)sulfonothioyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea (CID 67918390) is 1-(4-ethoxy-6-ethylpyrimidin-5-yl)sulfonothioyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea.
What is the SMILES notation for 1-(4-ethoxy-6-ethylpyrimidin-5-yl)sulfonothioyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea?
The canonical SMILES for 1-(4-ethoxy-6-ethylpyrimidin-5-yl)sulfonothioyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea is CCOc1ncnc(CC)c1S(=O)(=S)NC(=O)Nc1nc(C)nc(OC)n1.
What is the InChIKey of 1-(4-ethoxy-6-ethylpyrimidin-5-yl)sulfonothioyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea?
The InChIKey is KVDVUWWXLSUQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N7O4S2/c1-5-9-10(11(25-6-2)16-7-15-9)27(23,26)21-13(22)19-12-17-8(3)18-14(20-12)24-4/h7H,5-6H2,1-4H3,(H2,17,18,19,20,21,22).
What are the key properties of 1-(4-ethoxy-6-ethylpyrimidin-5-yl)sulfonothioyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea?
1-(4-ethoxy-6-ethylpyrimidin-5-yl)sulfonothioyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea has a molecular weight of 413.49 g/mol, XLogP of 0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-6-ethylpyrimidin-5-yl)sulfonothioyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea is sourced from PubChem (CID 67918390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).