[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(5-methylfuran-2-yl)prop-2-enoate

C18H16FN5O3 — CID 27239964

IUPAC[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(5-methylfuran-2-yl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)o1
InChIInChI=1S/C18H16FN5O3/c1-11-2-7-14(27-11)8-9-16(25)26-10-15-22-17(20)24-18(23-15)21-13-5-3-12(19)4-6-13/h2-9H,10H2,1H3,(H3,20,21,22,23,24)/b9-8+
InChIKeyOXEXKRBOZLASCM-CMDGGOBGSA-N
MW369.36 g/mol
LogP2.99
Rot. Bonds6

About [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(5-methylfuran-2-yl)prop-2-enoate

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(5-methylfuran-2-yl)prop-2-enoate (PubChem CID 27239964) has the molecular formula C18H16FN5O3 and a molecular weight of 369.36 g/mol. Its IUPAC name is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(5-methylfuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(5-methylfuran-2-yl)prop-2-enoate
PubChem CID27239964
Molecular FormulaC18H16FN5O3
Molecular Weight369.36 g/mol
Exact Mass369.12
IUPAC Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(5-methylfuran-2-yl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)o1
InChIInChI=1S/C18H16FN5O3/c1-11-2-7-14(27-11)8-9-16(25)26-10-15-22-17(20)24-18(23-15)21-13-5-3-12(19)4-6-13/h2-9H,10H2,1H3,(H3,20,21,22,23,24)/b9-8+
InChIKeyOXEXKRBOZLASCM-CMDGGOBGSA-N
XLogP2.99
TPSA116.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(5-methylfuran-2-yl)prop-2-enoate?
The IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(5-methylfuran-2-yl)prop-2-enoate (CID 27239964) is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(5-methylfuran-2-yl)prop-2-enoate.
What is the SMILES notation for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(5-methylfuran-2-yl)prop-2-enoate?
The canonical SMILES for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(5-methylfuran-2-yl)prop-2-enoate is Cc1ccc(/C=C/C(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)o1.
What is the InChIKey of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(5-methylfuran-2-yl)prop-2-enoate?
The InChIKey is OXEXKRBOZLASCM-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H16FN5O3/c1-11-2-7-14(27-11)8-9-16(25)26-10-15-22-17(20)24-18(23-15)21-13-5-3-12(19)4-6-13/h2-9H,10H2,1H3,(H3,20,21,22,23,24)/b9-8+.
What are the key properties of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(5-methylfuran-2-yl)prop-2-enoate?
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(5-methylfuran-2-yl)prop-2-enoate has a molecular weight of 369.36 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(5-methylfuran-2-yl)prop-2-enoate is sourced from PubChem (CID 27239964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).