[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carboxylate

C17H17FN6O3S — CID 30778605

IUPAC[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carboxylate
SMILESCN(C)c1nc(N)nc(COC(=O)c2csc(COc3ccc(F)cc3)n2)n1
InChIInChI=1S/C17H17FN6O3S/c1-24(2)17-22-13(21-16(19)23-17)7-27-15(25)12-9-28-14(20-12)8-26-11-5-3-10(18)4-6-11/h3-6,9H,7-8H2,1-2H3,(H2,19,21,22,23)
InChIKeyRKAOEYZGSMVTNN-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.05
Rot. Bonds7

About [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carboxylate

[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carboxylate (PubChem CID 30778605) has the molecular formula C17H17FN6O3S and a molecular weight of 404.43 g/mol. Its IUPAC name is [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carboxylate
PubChem CID30778605
Molecular FormulaC17H17FN6O3S
Molecular Weight404.43 g/mol
Exact Mass404.11
IUPAC Name[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carboxylate
SMILESCN(C)c1nc(N)nc(COC(=O)c2csc(COc3ccc(F)cc3)n2)n1
InChIInChI=1S/C17H17FN6O3S/c1-24(2)17-22-13(21-16(19)23-17)7-27-15(25)12-9-28-14(20-12)8-26-11-5-3-10(18)4-6-11/h3-6,9H,7-8H2,1-2H3,(H2,19,21,22,23)
InChIKeyRKAOEYZGSMVTNN-UHFFFAOYSA-N
XLogP2.05
TPSA116.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

2-[(4-fluorophenoxy)methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 24712831
2-[(4-fluorophenoxy)methyl]-N-methoxy-1,3-thiazole-4-carboxamide
CID 33104782
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 5-fluoro-2-methylbenzoate
CID 37237945
N-[(4-fluorophenyl)methyl]-N-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46474338
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 5-propyl-1H-pyrazole-3-carboxylate
CID 30657196
2-[(4-fluorophenoxy)methyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 24712829
2-[(4-fluorophenoxy)methyl]-N-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 24671807
N-[(2S)-butan-2-yl]-2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93158727
6-(dimethylamino)-2-[(4-fluorophenoxy)methyl]pyrimidine-4-carboxylic acid
CID 82170190
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl furan-2-carboxylate
CID 25316797
2-[(4-fluorophenoxy)methyl]-N-(2-methylphenyl)-1,3-thiazole-4-carboxamide
CID 24671861
1-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 2744804

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carboxylate (CID 30778605) is [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carboxylate is CN(C)c1nc(N)nc(COC(=O)c2csc(COc3ccc(F)cc3)n2)n1.
What is the InChIKey of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is RKAOEYZGSMVTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN6O3S/c1-24(2)17-22-13(21-16(19)23-17)7-27-15(25)12-9-28-14(20-12)8-26-11-5-3-10(18)4-6-11/h3-6,9H,7-8H2,1-2H3,(H2,19,21,22,23).
What are the key properties of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carboxylate?
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 404.43 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 30778605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).