(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-chloro-6-fluorobenzoate

C11H9ClFN5O2 — CID 9414877

IUPAC(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-chloro-6-fluorobenzoate
SMILESNc1nc(N)nc(COC(=O)c2c(F)cccc2Cl)n1
InChIInChI=1S/C11H9ClFN5O2/c12-5-2-1-3-6(13)8(5)9(19)20-4-7-16-10(14)18-11(15)17-7/h1-3H,4H2,(H4,14,15,16,17,18)
InChIKeyDXXBONHOMQZRMN-UHFFFAOYSA-N
MW297.68 g/mol
LogP1.19
Rot. Bonds3

About (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-chloro-6-fluorobenzoate

(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-chloro-6-fluorobenzoate (PubChem CID 9414877) has the molecular formula C11H9ClFN5O2 and a molecular weight of 297.68 g/mol. Its IUPAC name is (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Name(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-chloro-6-fluorobenzoate
PubChem CID9414877
Molecular FormulaC11H9ClFN5O2
Molecular Weight297.68 g/mol
Exact Mass297.04
IUPAC Name(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-chloro-6-fluorobenzoate
SMILESNc1nc(N)nc(COC(=O)c2c(F)cccc2Cl)n1
InChIInChI=1S/C11H9ClFN5O2/c12-5-2-1-3-6(13)8(5)9(19)20-4-7-16-10(14)18-11(15)17-7/h1-3H,4H2,(H4,14,15,16,17,18)
InChIKeyDXXBONHOMQZRMN-UHFFFAOYSA-N
XLogP1.19
TPSA117.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.68
LogP ≤ 51.19
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 2-chloro-6-fluorobenzoate
CID 2501059
propyl 2-chloro-6-fluorobenzoate
CID 43389524
(2-chloro-6-fluorophenyl)methyl 2-amino-6-chlorobenzoate
CID 63661844
[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-6-fluorobenzoate
CID 9414870
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-chloro-6-fluorobenzoate
CID 16588695
[2-(dimethylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 17426420
(2-phenoxyphenyl)methyl 2-chloro-6-fluorobenzoate
CID 7859032
(2-chloro-6-fluorophenyl)methyl 2,3,4,5,6-pentafluorobenzoate
CID 91742427
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7859063
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7820806
2-amino-1-(2-chloro-6-fluorophenyl)ethanone
CID 65179390
(2,6-dichlorophenyl)methyl 2,3,4,5,6-pentafluorobenzoate
CID 91743056

Frequently Asked Questions

What is the IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-chloro-6-fluorobenzoate?
The IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-chloro-6-fluorobenzoate (CID 9414877) is (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-chloro-6-fluorobenzoate.
What is the SMILES notation for (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-chloro-6-fluorobenzoate?
The canonical SMILES for (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-chloro-6-fluorobenzoate is Nc1nc(N)nc(COC(=O)c2c(F)cccc2Cl)n1.
What is the InChIKey of (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-chloro-6-fluorobenzoate?
The InChIKey is DXXBONHOMQZRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFN5O2/c12-5-2-1-3-6(13)8(5)9(19)20-4-7-16-10(14)18-11(15)17-7/h1-3H,4H2,(H4,14,15,16,17,18).
What are the key properties of (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-chloro-6-fluorobenzoate?
(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-chloro-6-fluorobenzoate has a molecular weight of 297.68 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-chloro-6-fluorobenzoate is sourced from PubChem (CID 9414877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).