2-methoxy-4-methyl-6-[sulfino-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoyl]amino]-1,3,5-triazine

C15H16F3N5O4S — CID 170331747

IUPAC2-methoxy-4-methyl-6-[sulfino-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoyl]amino]-1,3,5-triazine
SMILESCOc1nc(C)nc(N(C(=O)Nc2ccccc2CCC(F)(F)F)S(=O)O)n1
InChIInChI=1S/C15H16F3N5O4S/c1-9-19-12(22-13(20-9)27-2)23(28(25)26)14(24)21-11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H,21,24)(H,25,26)
InChIKeyKVVWDXTUQUUZBA-UHFFFAOYSA-N
MW419.39 g/mol
LogP2.86
Rot. Bonds6

About 2-methoxy-4-methyl-6-[sulfino-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoyl]amino]-1,3,5-triazine

2-methoxy-4-methyl-6-[sulfino-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoyl]amino]-1,3,5-triazine (PubChem CID 170331747) has the molecular formula C15H16F3N5O4S and a molecular weight of 419.39 g/mol. Its IUPAC name is 2-methoxy-4-methyl-6-[sulfino-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoyl]amino]-1,3,5-triazine.

Molecular Properties

Compound Name2-methoxy-4-methyl-6-[sulfino-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoyl]amino]-1,3,5-triazine
PubChem CID170331747
Molecular FormulaC15H16F3N5O4S
Molecular Weight419.39 g/mol
Exact Mass419.09
IUPAC Name2-methoxy-4-methyl-6-[sulfino-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoyl]amino]-1,3,5-triazine
SMILESCOc1nc(C)nc(N(C(=O)Nc2ccccc2CCC(F)(F)F)S(=O)O)n1
InChIInChI=1S/C15H16F3N5O4S/c1-9-19-12(22-13(20-9)27-2)23(28(25)26)14(24)21-11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H,21,24)(H,25,26)
InChIKeyKVVWDXTUQUUZBA-UHFFFAOYSA-N
XLogP2.86
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-methyl-6-[sulfino-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoyl]amino]-1,3,5-triazine?
The IUPAC name of 2-methoxy-4-methyl-6-[sulfino-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoyl]amino]-1,3,5-triazine (CID 170331747) is 2-methoxy-4-methyl-6-[sulfino-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoyl]amino]-1,3,5-triazine.
What is the SMILES notation for 2-methoxy-4-methyl-6-[sulfino-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoyl]amino]-1,3,5-triazine?
The canonical SMILES for 2-methoxy-4-methyl-6-[sulfino-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoyl]amino]-1,3,5-triazine is COc1nc(C)nc(N(C(=O)Nc2ccccc2CCC(F)(F)F)S(=O)O)n1.
What is the InChIKey of 2-methoxy-4-methyl-6-[sulfino-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoyl]amino]-1,3,5-triazine?
The InChIKey is KVVWDXTUQUUZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-13(20-9)27-2)23(28(25)26)14(24)21-11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H,21,24)(H,25,26).
What are the key properties of 2-methoxy-4-methyl-6-[sulfino-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoyl]amino]-1,3,5-triazine?
2-methoxy-4-methyl-6-[sulfino-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoyl]amino]-1,3,5-triazine has a molecular weight of 419.39 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-methyl-6-[sulfino-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoyl]amino]-1,3,5-triazine is sourced from PubChem (CID 170331747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).