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

C18H15ClFN5O2 — CID 2501059

IUPAC[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-chloro-6-fluorobenzoate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)c2c(F)cccc2Cl)n1
InChIInChI=1S/C18H15ClFN5O2/c1-10-5-2-3-8-13(10)22-18-24-14(23-17(21)25-18)9-27-16(26)15-11(19)6-4-7-12(15)20/h2-8H,9H2,1H3,(H3,21,22,23,24,25)
InChIKeyXANBSPKKIFVNHR-UHFFFAOYSA-N
MW387.80 g/mol
LogP3.66
Rot. Bonds5

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

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-chloro-6-fluorobenzoate (PubChem CID 2501059) has the molecular formula C18H15ClFN5O2 and a molecular weight of 387.80 g/mol. Its IUPAC name is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-chloro-6-fluorobenzoate
PubChem CID2501059
Molecular FormulaC18H15ClFN5O2
Molecular Weight387.80 g/mol
Exact Mass387.09
IUPAC Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-chloro-6-fluorobenzoate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)c2c(F)cccc2Cl)n1
InChIInChI=1S/C18H15ClFN5O2/c1-10-5-2-3-8-13(10)22-18-24-14(23-17(21)25-18)9-27-16(26)15-11(19)6-4-7-12(15)20/h2-8H,9H2,1H3,(H3,21,22,23,24,25)
InChIKeyXANBSPKKIFVNHR-UHFFFAOYSA-N
XLogP3.66
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.80
LogP ≤ 53.66
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-fluorobenzoate
CID 2523878
(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-chloro-6-fluorobenzoate
CID 9414877
[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-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 3-aminopyrazine-2-carboxylate
CID 7274834
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-phenyl-1,3-thiazole-4-carboxylate
CID 27790200
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-but-2-enoate
CID 7663688
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-naphthalen-1-ylacetate
CID 7889562
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 166379797
[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 (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7669879

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-chloro-6-fluorobenzoate?
The IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-chloro-6-fluorobenzoate (CID 2501059) is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-chloro-6-fluorobenzoate.
What is the SMILES notation for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-chloro-6-fluorobenzoate?
The canonical SMILES for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-chloro-6-fluorobenzoate is Cc1ccccc1Nc1nc(N)nc(COC(=O)c2c(F)cccc2Cl)n1.
What is the InChIKey of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-chloro-6-fluorobenzoate?
The InChIKey is XANBSPKKIFVNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN5O2/c1-10-5-2-3-8-13(10)22-18-24-14(23-17(21)25-18)9-27-16(26)15-11(19)6-4-7-12(15)20/h2-8H,9H2,1H3,(H3,21,22,23,24,25).
What are the key properties of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-chloro-6-fluorobenzoate?
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-chloro-6-fluorobenzoate has a molecular weight of 387.80 g/mol, XLogP of 3.66, 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-chloro-6-fluorobenzoate is sourced from PubChem (CID 2501059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).