methyl 2-[[4-methyl-6-(4-propan-2-ylanilino)-1,3,5-triazin-2-yl]sulfanyl]-2-phenylacetate

C22H24N4O2S — CID 118723445

IUPACmethyl 2-[[4-methyl-6-(4-propan-2-ylanilino)-1,3,5-triazin-2-yl]sulfanyl]-2-phenylacetate
SMILESCOC(=O)C(Sc1nc(C)nc(Nc2ccc(C(C)C)cc2)n1)c1ccccc1
InChIInChI=1S/C22H24N4O2S/c1-14(2)16-10-12-18(13-11-16)25-21-23-15(3)24-22(26-21)29-19(20(27)28-4)17-8-6-5-7-9-17/h5-14,19H,1-4H3,(H,23,24,25,26)
InChIKeyRIRBNUVQFWLRRI-UHFFFAOYSA-N
MW408.53 g/mol
LogP5.05
Rot. Bonds7

About methyl 2-[[4-methyl-6-(4-propan-2-ylanilino)-1,3,5-triazin-2-yl]sulfanyl]-2-phenylacetate

methyl 2-[[4-methyl-6-(4-propan-2-ylanilino)-1,3,5-triazin-2-yl]sulfanyl]-2-phenylacetate (PubChem CID 118723445) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is methyl 2-[[4-methyl-6-(4-propan-2-ylanilino)-1,3,5-triazin-2-yl]sulfanyl]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[[4-methyl-6-(4-propan-2-ylanilino)-1,3,5-triazin-2-yl]sulfanyl]-2-phenylacetate
PubChem CID118723445
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Namemethyl 2-[[4-methyl-6-(4-propan-2-ylanilino)-1,3,5-triazin-2-yl]sulfanyl]-2-phenylacetate
SMILESCOC(=O)C(Sc1nc(C)nc(Nc2ccc(C(C)C)cc2)n1)c1ccccc1
InChIInChI=1S/C22H24N4O2S/c1-14(2)16-10-12-18(13-11-16)25-21-23-15(3)24-22(26-21)29-19(20(27)28-4)17-8-6-5-7-9-17/h5-14,19H,1-4H3,(H,23,24,25,26)
InChIKeyRIRBNUVQFWLRRI-UHFFFAOYSA-N
XLogP5.05
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.53
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-methyl-6-(4-propan-2-ylanilino)-1,3,5-triazin-2-yl]sulfanyl]-2-phenylacetate?
The IUPAC name of methyl 2-[[4-methyl-6-(4-propan-2-ylanilino)-1,3,5-triazin-2-yl]sulfanyl]-2-phenylacetate (CID 118723445) is methyl 2-[[4-methyl-6-(4-propan-2-ylanilino)-1,3,5-triazin-2-yl]sulfanyl]-2-phenylacetate.
What is the SMILES notation for methyl 2-[[4-methyl-6-(4-propan-2-ylanilino)-1,3,5-triazin-2-yl]sulfanyl]-2-phenylacetate?
The canonical SMILES for methyl 2-[[4-methyl-6-(4-propan-2-ylanilino)-1,3,5-triazin-2-yl]sulfanyl]-2-phenylacetate is COC(=O)C(Sc1nc(C)nc(Nc2ccc(C(C)C)cc2)n1)c1ccccc1.
What is the InChIKey of methyl 2-[[4-methyl-6-(4-propan-2-ylanilino)-1,3,5-triazin-2-yl]sulfanyl]-2-phenylacetate?
The InChIKey is RIRBNUVQFWLRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-14(2)16-10-12-18(13-11-16)25-21-23-15(3)24-22(26-21)29-19(20(27)28-4)17-8-6-5-7-9-17/h5-14,19H,1-4H3,(H,23,24,25,26).
What are the key properties of methyl 2-[[4-methyl-6-(4-propan-2-ylanilino)-1,3,5-triazin-2-yl]sulfanyl]-2-phenylacetate?
methyl 2-[[4-methyl-6-(4-propan-2-ylanilino)-1,3,5-triazin-2-yl]sulfanyl]-2-phenylacetate has a molecular weight of 408.53 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-methyl-6-(4-propan-2-ylanilino)-1,3,5-triazin-2-yl]sulfanyl]-2-phenylacetate is sourced from PubChem (CID 118723445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).