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

C21H18N6O2S — CID 27790200

IUPAC[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-phenyl-1,3-thiazole-4-carboxylate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)c2csc(-c3ccccc3)n2)n1
InChIInChI=1S/C21H18N6O2S/c1-13-7-5-6-10-15(13)24-21-26-17(25-20(22)27-21)11-29-19(28)16-12-30-18(23-16)14-8-3-2-4-9-14/h2-10,12H,11H2,1H3,(H3,22,24,25,26,27)
InChIKeyAPLNOHCEHSCXAF-UHFFFAOYSA-N
MW418.48 g/mol
LogP3.99
Rot. Bonds6

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

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-phenyl-1,3-thiazole-4-carboxylate (PubChem CID 27790200) has the molecular formula C21H18N6O2S and a molecular weight of 418.48 g/mol. Its IUPAC name is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-phenyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-phenyl-1,3-thiazole-4-carboxylate
PubChem CID27790200
Molecular FormulaC21H18N6O2S
Molecular Weight418.48 g/mol
Exact Mass418.12
IUPAC Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-phenyl-1,3-thiazole-4-carboxylate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)c2csc(-c3ccccc3)n2)n1
InChIInChI=1S/C21H18N6O2S/c1-13-7-5-6-10-15(13)24-21-26-17(25-20(22)27-21)11-29-19(28)16-12-30-18(23-16)14-8-3-2-4-9-14/h2-10,12H,11H2,1H3,(H3,22,24,25,26,27)
InChIKeyAPLNOHCEHSCXAF-UHFFFAOYSA-N
XLogP3.99
TPSA115.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[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 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2681534
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-chloro-6-fluorobenzoate
CID 2501059
[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 3-fluorobenzoate
CID 2523878
[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-ethoxypyridine-3-carboxylate
CID 2497842
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate
CID 2605317
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl hexa-2,4-dienoate
CID 71954066
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-methylbenzoate
CID 7778559
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-[(2-cyanoacetyl)amino]benzoate
CID 18283280
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-methoxy-4-methylsulfanylbenzoate
CID 7669489

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-phenyl-1,3-thiazole-4-carboxylate?
The IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-phenyl-1,3-thiazole-4-carboxylate (CID 27790200) is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-phenyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-phenyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-phenyl-1,3-thiazole-4-carboxylate is Cc1ccccc1Nc1nc(N)nc(COC(=O)c2csc(-c3ccccc3)n2)n1.
What is the InChIKey of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-phenyl-1,3-thiazole-4-carboxylate?
The InChIKey is APLNOHCEHSCXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2S/c1-13-7-5-6-10-15(13)24-21-26-17(25-20(22)27-21)11-29-19(28)16-12-30-18(23-16)14-8-3-2-4-9-14/h2-10,12H,11H2,1H3,(H3,22,24,25,26,27).
What are the key properties of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-phenyl-1,3-thiazole-4-carboxylate?
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-phenyl-1,3-thiazole-4-carboxylate has a molecular weight of 418.48 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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-phenyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 27790200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).