[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 5-(2-fluorophenyl)furan-2-carboxylate

C17H16FN5O3 — CID 46658754

IUPAC[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 5-(2-fluorophenyl)furan-2-carboxylate
SMILESCN(C)c1nc(N)nc(COC(=O)c2ccc(-c3ccccc3F)o2)n1
InChIInChI=1S/C17H16FN5O3/c1-23(2)17-21-14(20-16(19)22-17)9-25-15(24)13-8-7-12(26-13)10-5-3-4-6-11(10)18/h3-8H,9H2,1-2H3,(H2,19,20,21,22)
InChIKeySADGQYFGMNOBFQ-UHFFFAOYSA-N
MW357.35 g/mol
LogP2.28
Rot. Bonds5

About [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 5-(2-fluorophenyl)furan-2-carboxylate

[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 5-(2-fluorophenyl)furan-2-carboxylate (PubChem CID 46658754) has the molecular formula C17H16FN5O3 and a molecular weight of 357.35 g/mol. Its IUPAC name is [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 5-(2-fluorophenyl)furan-2-carboxylate.

Molecular Properties

Compound Name[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 5-(2-fluorophenyl)furan-2-carboxylate
PubChem CID46658754
Molecular FormulaC17H16FN5O3
Molecular Weight357.35 g/mol
Exact Mass357.12
IUPAC Name[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 5-(2-fluorophenyl)furan-2-carboxylate
SMILESCN(C)c1nc(N)nc(COC(=O)c2ccc(-c3ccccc3F)o2)n1
InChIInChI=1S/C17H16FN5O3/c1-23(2)17-21-14(20-16(19)22-17)9-25-15(24)13-8-7-12(26-13)10-5-3-4-6-11(10)18/h3-8H,9H2,1-2H3,(H2,19,20,21,22)
InChIKeySADGQYFGMNOBFQ-UHFFFAOYSA-N
XLogP2.28
TPSA107.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 5-(2-fluorophenyl)furan-2-carboxylate?
The IUPAC name of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 5-(2-fluorophenyl)furan-2-carboxylate (CID 46658754) is [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 5-(2-fluorophenyl)furan-2-carboxylate.
What is the SMILES notation for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 5-(2-fluorophenyl)furan-2-carboxylate?
The canonical SMILES for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 5-(2-fluorophenyl)furan-2-carboxylate is CN(C)c1nc(N)nc(COC(=O)c2ccc(-c3ccccc3F)o2)n1.
What is the InChIKey of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 5-(2-fluorophenyl)furan-2-carboxylate?
The InChIKey is SADGQYFGMNOBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O3/c1-23(2)17-21-14(20-16(19)22-17)9-25-15(24)13-8-7-12(26-13)10-5-3-4-6-11(10)18/h3-8H,9H2,1-2H3,(H2,19,20,21,22).
What are the key properties of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 5-(2-fluorophenyl)furan-2-carboxylate?
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 5-(2-fluorophenyl)furan-2-carboxylate has a molecular weight of 357.35 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 5-(2-fluorophenyl)furan-2-carboxylate is sourced from PubChem (CID 46658754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).