[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylbenzoyl)benzoate

C25H20FN5O3 — CID 27012987

IUPAC[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylbenzoyl)benzoate
SMILESCc1ccc(C(=O)c2ccccc2C(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C25H20FN5O3/c1-15-6-8-16(9-7-15)22(32)19-4-2-3-5-20(19)23(33)34-14-21-29-24(27)31-25(30-21)28-18-12-10-17(26)11-13-18/h2-13H,14H2,1H3,(H3,27,28,29,30,31)
InChIKeyNLMGXGHOPSWBRL-UHFFFAOYSA-N
MW457.47 g/mol
LogP4.23
Rot. Bonds7

About [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylbenzoyl)benzoate

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylbenzoyl)benzoate (PubChem CID 27012987) has the molecular formula C25H20FN5O3 and a molecular weight of 457.47 g/mol. Its IUPAC name is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylbenzoyl)benzoate.

Molecular Properties

Compound Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylbenzoyl)benzoate
PubChem CID27012987
Molecular FormulaC25H20FN5O3
Molecular Weight457.47 g/mol
Exact Mass457.16
IUPAC Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylbenzoyl)benzoate
SMILESCc1ccc(C(=O)c2ccccc2C(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C25H20FN5O3/c1-15-6-8-16(9-7-15)22(32)19-4-2-3-5-20(19)23(33)34-14-21-29-24(27)31-25(30-21)28-18-12-10-17(26)11-13-18/h2-13H,14H2,1H3,(H3,27,28,29,30,31)
InChIKeyNLMGXGHOPSWBRL-UHFFFAOYSA-N
XLogP4.23
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylbenzoyl)benzoate with MolForge

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Related Compounds

[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-chlorobenzoate
CID 7614620
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(methanesulfonamido)benzoate
CID 27911000
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-methylbenzoate
CID 7778559
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 5-methyl-1-phenylpyrazole-4-carboxylate
CID 46661881
2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methoxy]benzamide
CID 7614398
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2,6-dimethoxybenzoate
CID 8025677
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46681773
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethoxy-4-methylbenzoate
CID 39604945
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylphenoxy)propanoate
CID 55445003
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2,4-dimethylquinoline-3-carboxylate
CID 46642179
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-(trifluoromethoxy)benzoate
CID 27277785
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 5-methylfuran-2-carboxylate
CID 17420405

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylbenzoyl)benzoate?
The IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylbenzoyl)benzoate (CID 27012987) is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylbenzoyl)benzoate.
What is the SMILES notation for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylbenzoyl)benzoate?
The canonical SMILES for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylbenzoyl)benzoate is Cc1ccc(C(=O)c2ccccc2C(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)cc1.
What is the InChIKey of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylbenzoyl)benzoate?
The InChIKey is NLMGXGHOPSWBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O3/c1-15-6-8-16(9-7-15)22(32)19-4-2-3-5-20(19)23(33)34-14-21-29-24(27)31-25(30-21)28-18-12-10-17(26)11-13-18/h2-13H,14H2,1H3,(H3,27,28,29,30,31).
What are the key properties of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylbenzoyl)benzoate?
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylbenzoyl)benzoate has a molecular weight of 457.47 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylbenzoyl)benzoate is sourced from PubChem (CID 27012987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).