methyl (2R)-2-[cyano-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]propanoate

C12H18N6O2S — CID 5418006

IUPACmethyl (2R)-2-[cyano-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]propanoate
SMILESCOC(=O)[C@@H](C)N(C#N)c1nc(NC(C)C)nc(SC)n1
InChIInChI=1S/C12H18N6O2S/c1-7(2)14-10-15-11(17-12(16-10)21-5)18(6-13)8(3)9(19)20-4/h7-8H,1-5H3,(H,14,15,16,17)/t8-/m1/s1
InChIKeyOFZDJFWKHJTJJJ-MRVPVSSYSA-N
MW310.38 g/mol
LogP1.26
Rot. Bonds6

About methyl (2R)-2-[cyano-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]propanoate

methyl (2R)-2-[cyano-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]propanoate (PubChem CID 5418006) has the molecular formula C12H18N6O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is methyl (2R)-2-[cyano-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[cyano-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]propanoate
PubChem CID5418006
Molecular FormulaC12H18N6O2S
Molecular Weight310.38 g/mol
Exact Mass310.12
IUPAC Namemethyl (2R)-2-[cyano-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]propanoate
SMILESCOC(=O)[C@@H](C)N(C#N)c1nc(NC(C)C)nc(SC)n1
InChIInChI=1S/C12H18N6O2S/c1-7(2)14-10-15-11(17-12(16-10)21-5)18(6-13)8(3)9(19)20-4/h7-8H,1-5H3,(H,14,15,16,17)/t8-/m1/s1
InChIKeyOFZDJFWKHJTJJJ-MRVPVSSYSA-N
XLogP1.26
TPSA104.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[cyano-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]propanoate?
The IUPAC name of methyl (2R)-2-[cyano-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]propanoate (CID 5418006) is methyl (2R)-2-[cyano-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[cyano-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-[cyano-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]propanoate is COC(=O)[C@@H](C)N(C#N)c1nc(NC(C)C)nc(SC)n1.
What is the InChIKey of methyl (2R)-2-[cyano-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]propanoate?
The InChIKey is OFZDJFWKHJTJJJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H18N6O2S/c1-7(2)14-10-15-11(17-12(16-10)21-5)18(6-13)8(3)9(19)20-4/h7-8H,1-5H3,(H,14,15,16,17)/t8-/m1/s1.
What are the key properties of methyl (2R)-2-[cyano-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]propanoate?
methyl (2R)-2-[cyano-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]propanoate has a molecular weight of 310.38 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[cyano-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]propanoate is sourced from PubChem (CID 5418006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).