methyl 4-amino-6-(3,4,5-trifluoroanilino)-1,3,5-triazine-2-carboxylate

C11H8F3N5O2 — CID 146317107

IUPACmethyl 4-amino-6-(3,4,5-trifluoroanilino)-1,3,5-triazine-2-carboxylate
SMILESCOC(=O)c1nc(N)nc(Nc2cc(F)c(F)c(F)c2)n1
InChIInChI=1S/C11H8F3N5O2/c1-21-9(20)8-17-10(15)19-11(18-8)16-4-2-5(12)7(14)6(13)3-4/h2-3H,1H3,(H3,15,16,17,18,19)
InChIKeyDTXRCQRMDYBEKF-UHFFFAOYSA-N
MW299.21 g/mol
LogP1.40
Rot. Bonds3

About methyl 4-amino-6-(3,4,5-trifluoroanilino)-1,3,5-triazine-2-carboxylate

methyl 4-amino-6-(3,4,5-trifluoroanilino)-1,3,5-triazine-2-carboxylate (PubChem CID 146317107) has the molecular formula C11H8F3N5O2 and a molecular weight of 299.21 g/mol. Its IUPAC name is methyl 4-amino-6-(3,4,5-trifluoroanilino)-1,3,5-triazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-6-(3,4,5-trifluoroanilino)-1,3,5-triazine-2-carboxylate
PubChem CID146317107
Molecular FormulaC11H8F3N5O2
Molecular Weight299.21 g/mol
Exact Mass299.06
IUPAC Namemethyl 4-amino-6-(3,4,5-trifluoroanilino)-1,3,5-triazine-2-carboxylate
SMILESCOC(=O)c1nc(N)nc(Nc2cc(F)c(F)c(F)c2)n1
InChIInChI=1S/C11H8F3N5O2/c1-21-9(20)8-17-10(15)19-11(18-8)16-4-2-5(12)7(14)6(13)3-4/h2-3H,1H3,(H3,15,16,17,18,19)
InChIKeyDTXRCQRMDYBEKF-UHFFFAOYSA-N
XLogP1.40
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-6-(3,4,5-trifluoroanilino)-1,3,5-triazine-2-carboxylate?
The IUPAC name of methyl 4-amino-6-(3,4,5-trifluoroanilino)-1,3,5-triazine-2-carboxylate (CID 146317107) is methyl 4-amino-6-(3,4,5-trifluoroanilino)-1,3,5-triazine-2-carboxylate.
What is the SMILES notation for methyl 4-amino-6-(3,4,5-trifluoroanilino)-1,3,5-triazine-2-carboxylate?
The canonical SMILES for methyl 4-amino-6-(3,4,5-trifluoroanilino)-1,3,5-triazine-2-carboxylate is COC(=O)c1nc(N)nc(Nc2cc(F)c(F)c(F)c2)n1.
What is the InChIKey of methyl 4-amino-6-(3,4,5-trifluoroanilino)-1,3,5-triazine-2-carboxylate?
The InChIKey is DTXRCQRMDYBEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N5O2/c1-21-9(20)8-17-10(15)19-11(18-8)16-4-2-5(12)7(14)6(13)3-4/h2-3H,1H3,(H3,15,16,17,18,19).
What are the key properties of methyl 4-amino-6-(3,4,5-trifluoroanilino)-1,3,5-triazine-2-carboxylate?
methyl 4-amino-6-(3,4,5-trifluoroanilino)-1,3,5-triazine-2-carboxylate has a molecular weight of 299.21 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-6-(3,4,5-trifluoroanilino)-1,3,5-triazine-2-carboxylate is sourced from PubChem (CID 146317107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).