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

C14H19N7O5S2 — CID 67918386

IUPAC1-(4-ethoxy-6-ethylsulfanylpyrimidin-5-yl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
SMILESCCOc1ncnc(SCC)c1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1
InChIInChI=1S/C14H19N7O5S2/c1-5-26-10-9(11(27-6-2)16-7-15-10)28(23,24)21-13(22)19-12-17-8(3)18-14(20-12)25-4/h7H,5-6H2,1-4H3,(H2,17,18,19,20,21,22)
InChIKeyPWXMVOCXSNWUSI-UHFFFAOYSA-N
MW429.48 g/mol
LogP1.00
Rot. Bonds8

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

1-(4-ethoxy-6-ethylsulfanylpyrimidin-5-yl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea (PubChem CID 67918386) has the molecular formula C14H19N7O5S2 and a molecular weight of 429.48 g/mol. Its IUPAC name is 1-(4-ethoxy-6-ethylsulfanylpyrimidin-5-yl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea.

Molecular Properties

Compound Name1-(4-ethoxy-6-ethylsulfanylpyrimidin-5-yl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
PubChem CID67918386
Molecular FormulaC14H19N7O5S2
Molecular Weight429.48 g/mol
Exact Mass429.09
IUPAC Name1-(4-ethoxy-6-ethylsulfanylpyrimidin-5-yl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
SMILESCCOc1ncnc(SCC)c1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1
InChIInChI=1S/C14H19N7O5S2/c1-5-26-10-9(11(27-6-2)16-7-15-10)28(23,24)21-13(22)19-12-17-8(3)18-14(20-12)25-4/h7H,5-6H2,1-4H3,(H2,17,18,19,20,21,22)
InChIKeyPWXMVOCXSNWUSI-UHFFFAOYSA-N
XLogP1.00
TPSA158.18 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.48
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-6-ethylsulfanylpyrimidin-5-yl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea?
The IUPAC name of 1-(4-ethoxy-6-ethylsulfanylpyrimidin-5-yl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea (CID 67918386) is 1-(4-ethoxy-6-ethylsulfanylpyrimidin-5-yl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea.
What is the SMILES notation for 1-(4-ethoxy-6-ethylsulfanylpyrimidin-5-yl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea?
The canonical SMILES for 1-(4-ethoxy-6-ethylsulfanylpyrimidin-5-yl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea is CCOc1ncnc(SCC)c1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1.
What is the InChIKey of 1-(4-ethoxy-6-ethylsulfanylpyrimidin-5-yl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea?
The InChIKey is PWXMVOCXSNWUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N7O5S2/c1-5-26-10-9(11(27-6-2)16-7-15-10)28(23,24)21-13(22)19-12-17-8(3)18-14(20-12)25-4/h7H,5-6H2,1-4H3,(H2,17,18,19,20,21,22).
What are the key properties of 1-(4-ethoxy-6-ethylsulfanylpyrimidin-5-yl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea?
1-(4-ethoxy-6-ethylsulfanylpyrimidin-5-yl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea has a molecular weight of 429.48 g/mol, XLogP of 1.00, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-6-ethylsulfanylpyrimidin-5-yl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea is sourced from PubChem (CID 67918386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).