(4,6-diamino-1,3,5-triazin-2-yl)methyl (E)-3-phenylsulfanylprop-2-enoate

C13H13N5O2S — CID 8627910

IUPAC(4,6-diamino-1,3,5-triazin-2-yl)methyl (E)-3-phenylsulfanylprop-2-enoate
SMILESNc1nc(N)nc(COC(=O)/C=C/Sc2ccccc2)n1
InChIInChI=1S/C13H13N5O2S/c14-12-16-10(17-13(15)18-12)8-20-11(19)6-7-21-9-4-2-1-3-5-9/h1-7H,8H2,(H4,14,15,16,17,18)/b7-6+
InChIKeyOGTVCDREAKYHLI-VOTSOKGWSA-N
MW303.35 g/mol
LogP1.39
Rot. Bonds5

About (4,6-diamino-1,3,5-triazin-2-yl)methyl (E)-3-phenylsulfanylprop-2-enoate

(4,6-diamino-1,3,5-triazin-2-yl)methyl (E)-3-phenylsulfanylprop-2-enoate (PubChem CID 8627910) has the molecular formula C13H13N5O2S and a molecular weight of 303.35 g/mol. Its IUPAC name is (4,6-diamino-1,3,5-triazin-2-yl)methyl (E)-3-phenylsulfanylprop-2-enoate.

Molecular Properties

Compound Name(4,6-diamino-1,3,5-triazin-2-yl)methyl (E)-3-phenylsulfanylprop-2-enoate
PubChem CID8627910
Molecular FormulaC13H13N5O2S
Molecular Weight303.35 g/mol
Exact Mass303.08
IUPAC Name(4,6-diamino-1,3,5-triazin-2-yl)methyl (E)-3-phenylsulfanylprop-2-enoate
SMILESNc1nc(N)nc(COC(=O)/C=C/Sc2ccccc2)n1
InChIInChI=1S/C13H13N5O2S/c14-12-16-10(17-13(15)18-12)8-20-11(19)6-7-21-9-4-2-1-3-5-9/h1-7H,8H2,(H4,14,15,16,17,18)/b7-6+
InChIKeyOGTVCDREAKYHLI-VOTSOKGWSA-N
XLogP1.39
TPSA117.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl (E)-3-phenylsulfanylprop-2-enoate?
The IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl (E)-3-phenylsulfanylprop-2-enoate (CID 8627910) is (4,6-diamino-1,3,5-triazin-2-yl)methyl (E)-3-phenylsulfanylprop-2-enoate.
What is the SMILES notation for (4,6-diamino-1,3,5-triazin-2-yl)methyl (E)-3-phenylsulfanylprop-2-enoate?
The canonical SMILES for (4,6-diamino-1,3,5-triazin-2-yl)methyl (E)-3-phenylsulfanylprop-2-enoate is Nc1nc(N)nc(COC(=O)/C=C/Sc2ccccc2)n1.
What is the InChIKey of (4,6-diamino-1,3,5-triazin-2-yl)methyl (E)-3-phenylsulfanylprop-2-enoate?
The InChIKey is OGTVCDREAKYHLI-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H13N5O2S/c14-12-16-10(17-13(15)18-12)8-20-11(19)6-7-21-9-4-2-1-3-5-9/h1-7H,8H2,(H4,14,15,16,17,18)/b7-6+.
What are the key properties of (4,6-diamino-1,3,5-triazin-2-yl)methyl (E)-3-phenylsulfanylprop-2-enoate?
(4,6-diamino-1,3,5-triazin-2-yl)methyl (E)-3-phenylsulfanylprop-2-enoate has a molecular weight of 303.35 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-diamino-1,3,5-triazin-2-yl)methyl (E)-3-phenylsulfanylprop-2-enoate is sourced from PubChem (CID 8627910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).