[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-fluorobenzoate

C18H16FN5O2 — CID 2512846

IUPAC[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-fluorobenzoate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)c2ccccc2F)n1
InChIInChI=1S/C18H16FN5O2/c1-11-6-2-5-9-14(11)21-18-23-15(22-17(20)24-18)10-26-16(25)12-7-3-4-8-13(12)19/h2-9H,10H2,1H3,(H3,20,21,22,23,24)
InChIKeyCVJGSMUOUGZJHN-UHFFFAOYSA-N
MW353.36 g/mol
LogP3.00
Rot. Bonds5

About [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-fluorobenzoate

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-fluorobenzoate (PubChem CID 2512846) has the molecular formula C18H16FN5O2 and a molecular weight of 353.36 g/mol. Its IUPAC name is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-fluorobenzoate.

Molecular Properties

Compound Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-fluorobenzoate
PubChem CID2512846
Molecular FormulaC18H16FN5O2
Molecular Weight353.36 g/mol
Exact Mass353.13
IUPAC Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-fluorobenzoate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)c2ccccc2F)n1
InChIInChI=1S/C18H16FN5O2/c1-11-6-2-5-9-14(11)21-18-23-15(22-17(20)24-18)10-26-16(25)12-7-3-4-8-13(12)19/h2-9H,10H2,1H3,(H3,20,21,22,23,24)
InChIKeyCVJGSMUOUGZJHN-UHFFFAOYSA-N
XLogP3.00
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-fluorobenzoate?
The IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-fluorobenzoate (CID 2512846) is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-fluorobenzoate.
What is the SMILES notation for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-fluorobenzoate?
The canonical SMILES for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-fluorobenzoate is Cc1ccccc1Nc1nc(N)nc(COC(=O)c2ccccc2F)n1.
What is the InChIKey of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-fluorobenzoate?
The InChIKey is CVJGSMUOUGZJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O2/c1-11-6-2-5-9-14(11)21-18-23-15(22-17(20)24-18)10-26-16(25)12-7-3-4-8-13(12)19/h2-9H,10H2,1H3,(H3,20,21,22,23,24).
What are the key properties of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-fluorobenzoate?
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-fluorobenzoate has a molecular weight of 353.36 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-fluorobenzoate is sourced from PubChem (CID 2512846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).