[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl bicyclo[2.2.1]heptane-2-carboxylate

C18H20FN5O2 — CID 55449566

IUPAC[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl bicyclo[2.2.1]heptane-2-carboxylate
SMILESNc1nc(COC(=O)C2CC3CCC2C3)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C18H20FN5O2/c19-12-3-5-13(6-4-12)21-18-23-15(22-17(20)24-18)9-26-16(25)14-8-10-1-2-11(14)7-10/h3-6,10-11,14H,1-2,7-9H2,(H3,20,21,22,23,24)
InChIKeyPWOIAVUFFXEHIJ-UHFFFAOYSA-N
MW357.39 g/mol
LogP2.82
Rot. Bonds5

About [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl bicyclo[2.2.1]heptane-2-carboxylate

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 55449566) has the molecular formula C18H20FN5O2 and a molecular weight of 357.39 g/mol. Its IUPAC name is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID55449566
Molecular FormulaC18H20FN5O2
Molecular Weight357.39 g/mol
Exact Mass357.16
IUPAC Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl bicyclo[2.2.1]heptane-2-carboxylate
SMILESNc1nc(COC(=O)C2CC3CCC2C3)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C18H20FN5O2/c19-12-3-5-13(6-4-12)21-18-23-15(22-17(20)24-18)9-26-16(25)14-8-10-1-2-11(14)7-10/h3-6,10-11,14H,1-2,7-9H2,(H3,20,21,22,23,24)
InChIKeyPWOIAVUFFXEHIJ-UHFFFAOYSA-N
XLogP2.82
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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 bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl bicyclo[2.2.1]heptane-2-carboxylate (CID 55449566) is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl bicyclo[2.2.1]heptane-2-carboxylate is Nc1nc(COC(=O)C2CC3CCC2C3)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is PWOIAVUFFXEHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O2/c19-12-3-5-13(6-4-12)21-18-23-15(22-17(20)24-18)9-26-16(25)14-8-10-1-2-11(14)7-10/h3-6,10-11,14H,1-2,7-9H2,(H3,20,21,22,23,24).
What are the key properties of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl bicyclo[2.2.1]heptane-2-carboxylate?
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 357.39 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 55449566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).