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

C18H16FN5O2 — CID 2523878

IUPAC[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-fluorobenzoate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)c2cccc(F)c2)n1
InChIInChI=1S/C18H16FN5O2/c1-11-5-2-3-8-14(11)21-18-23-15(22-17(20)24-18)10-26-16(25)12-6-4-7-13(19)9-12/h2-9H,10H2,1H3,(H3,20,21,22,23,24)
InChIKeyPOBLVADOKDZENC-UHFFFAOYSA-N
MW353.36 g/mol
LogP3.00
Rot. Bonds5

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

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-fluorobenzoate (PubChem CID 2523878) 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 3-fluorobenzoate.

Molecular Properties

Compound Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-fluorobenzoate
PubChem CID2523878
Molecular FormulaC18H16FN5O2
Molecular Weight353.36 g/mol
Exact Mass353.13
IUPAC Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-fluorobenzoate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)c2cccc(F)c2)n1
InChIInChI=1S/C18H16FN5O2/c1-11-5-2-3-8-14(11)21-18-23-15(22-17(20)24-18)10-26-16(25)12-6-4-7-13(19)9-12/h2-9H,10H2,1H3,(H3,20,21,22,23,24)
InChIKeyPOBLVADOKDZENC-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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Related Compounds

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(methylsulfinylmethyl)benzoate
CID 55498131
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-chloro-6-fluorobenzoate
CID 2501059
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7669879
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(dimethylsulfamoyl)benzoate
CID 2448637
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-aminopyrazine-2-carboxylate
CID 7274834
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2681534
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-methoxy-4-methylsulfanylbenzoate
CID 7669489
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-amino-3,5-dichlorobenzoate
CID 18226008
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2,4,5-trimethylfuran-3-carboxylate
CID 46641437
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-[(2-cyanoacetyl)amino]benzoate
CID 18283280
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate
CID 55374894
6-[(3-fluoroanilino)methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 8001525

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-fluorobenzoate?
The IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-fluorobenzoate (CID 2523878) is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-fluorobenzoate.
What is the SMILES notation for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-fluorobenzoate?
The canonical SMILES for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-fluorobenzoate is Cc1ccccc1Nc1nc(N)nc(COC(=O)c2cccc(F)c2)n1.
What is the InChIKey of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-fluorobenzoate?
The InChIKey is POBLVADOKDZENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O2/c1-11-5-2-3-8-14(11)21-18-23-15(22-17(20)24-18)10-26-16(25)12-6-4-7-13(19)9-12/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 3-fluorobenzoate?
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-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 3-fluorobenzoate is sourced from PubChem (CID 2523878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).