[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 5-fluoro-2-methylbenzoate

C14H16FN5O2 — CID 37237945

IUPAC[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 5-fluoro-2-methylbenzoate
SMILESCc1ccc(F)cc1C(=O)OCc1nc(N)nc(N(C)C)n1
InChIInChI=1S/C14H16FN5O2/c1-8-4-5-9(15)6-10(8)12(21)22-7-11-17-13(16)19-14(18-11)20(2)3/h4-6H,7H2,1-3H3,(H2,16,17,18,19)
InChIKeyBWNOPQWVHVWZAL-UHFFFAOYSA-N
MW305.31 g/mol
LogP1.32
Rot. Bonds4

About [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 5-fluoro-2-methylbenzoate

[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 5-fluoro-2-methylbenzoate (PubChem CID 37237945) has the molecular formula C14H16FN5O2 and a molecular weight of 305.31 g/mol. Its IUPAC name is [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 5-fluoro-2-methylbenzoate.

Molecular Properties

Compound Name[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 5-fluoro-2-methylbenzoate
PubChem CID37237945
Molecular FormulaC14H16FN5O2
Molecular Weight305.31 g/mol
Exact Mass305.13
IUPAC Name[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 5-fluoro-2-methylbenzoate
SMILESCc1ccc(F)cc1C(=O)OCc1nc(N)nc(N(C)C)n1
InChIInChI=1S/C14H16FN5O2/c1-8-4-5-9(15)6-10(8)12(21)22-7-11-17-13(16)19-14(18-11)20(2)3/h4-6H,7H2,1-3H3,(H2,16,17,18,19)
InChIKeyBWNOPQWVHVWZAL-UHFFFAOYSA-N
XLogP1.32
TPSA94.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[(2,4-difluorophenoxy)methyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 38934992
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-methyl-4-nitrobenzoate
CID 41478164
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carboxylate
CID 30778605
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl furan-2-carboxylate
CID 25316797
ethane;ethyl 5-fluoro-2-methylbenzoate
CID 143556291
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 5-propyl-1H-pyrazole-3-carboxylate
CID 30657196
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 41477143
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 5-(2-fluorophenyl)furan-2-carboxylate
CID 46658754
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 42577269
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(3-methylphenoxy)acetate
CID 25462028
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,2,4-triazol-1-yl)pyridine-3-carboxylate
CID 30661314
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 17416416

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 5-fluoro-2-methylbenzoate?
The IUPAC name of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 5-fluoro-2-methylbenzoate (CID 37237945) is [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 5-fluoro-2-methylbenzoate.
What is the SMILES notation for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 5-fluoro-2-methylbenzoate?
The canonical SMILES for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 5-fluoro-2-methylbenzoate is Cc1ccc(F)cc1C(=O)OCc1nc(N)nc(N(C)C)n1.
What is the InChIKey of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 5-fluoro-2-methylbenzoate?
The InChIKey is BWNOPQWVHVWZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN5O2/c1-8-4-5-9(15)6-10(8)12(21)22-7-11-17-13(16)19-14(18-11)20(2)3/h4-6H,7H2,1-3H3,(H2,16,17,18,19).
What are the key properties of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 5-fluoro-2-methylbenzoate?
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 5-fluoro-2-methylbenzoate has a molecular weight of 305.31 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 5-fluoro-2-methylbenzoate is sourced from PubChem (CID 37237945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).