[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate

C24H20ClFN6O3S — CID 166379797

IUPAC[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)c2sc(NC(=O)c3ccc(F)cc3Cl)cc2C)n1
InChIInChI=1S/C24H20ClFN6O3S/c1-12-5-3-4-6-17(12)28-24-30-18(29-23(27)32-24)11-35-22(34)20-13(2)9-19(36-20)31-21(33)15-8-7-14(26)10-16(15)25/h3-10H,11H2,1-2H3,(H,31,33)(H3,27,28,29,30,32)
InChIKeyUNHXBTPUWUNDGW-UHFFFAOYSA-N
MW526.98 g/mol
LogP5.28
Rot. Bonds7

About [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate (PubChem CID 166379797) has the molecular formula C24H20ClFN6O3S and a molecular weight of 526.98 g/mol. Its IUPAC name is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
PubChem CID166379797
Molecular FormulaC24H20ClFN6O3S
Molecular Weight526.98 g/mol
Exact Mass526.10
IUPAC Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)c2sc(NC(=O)c3ccc(F)cc3Cl)cc2C)n1
InChIInChI=1S/C24H20ClFN6O3S/c1-12-5-3-4-6-17(12)28-24-30-18(29-23(27)32-24)11-35-22(34)20-13(2)9-19(36-20)31-21(33)15-8-7-14(26)10-16(15)25/h3-10H,11H2,1-2H3,(H,31,33)(H3,27,28,29,30,32)
InChIKeyUNHXBTPUWUNDGW-UHFFFAOYSA-N
XLogP5.28
TPSA132.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.98
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

[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 2-chloro-6-fluorobenzoate
CID 2501059
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-amino-3,5-dichlorobenzoate
CID 18226008
5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]thiophene-2-carboxamide
CID 55872174
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-methoxy-4-methylsulfanylbenzoate
CID 7669489
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7669879
5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-(3-phenoxypropyl)thiophene-2-carboxamide
CID 55789182
[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
5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-(naphthalen-1-ylmethyl)thiophene-2-carboxamide
CID 112841204
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-phenyl-1,3-thiazole-4-carboxylate
CID 27790200
2-chloro-4-fluoro-N-[4-methyl-5-[(1H-pyrrole-2-carbonylamino)carbamoyl]thiophen-2-yl]benzamide
CID 78887621

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate (CID 166379797) is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate is Cc1ccccc1Nc1nc(N)nc(COC(=O)c2sc(NC(=O)c3ccc(F)cc3Cl)cc2C)n1.
What is the InChIKey of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate?
The InChIKey is UNHXBTPUWUNDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN6O3S/c1-12-5-3-4-6-17(12)28-24-30-18(29-23(27)32-24)11-35-22(34)20-13(2)9-19(36-20)31-21(33)15-8-7-14(26)10-16(15)25/h3-10H,11H2,1-2H3,(H,31,33)(H3,27,28,29,30,32).
What are the key properties of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate?
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate has a molecular weight of 526.98 g/mol, XLogP of 5.28, 7 rotatable bonds, 3 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 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 166379797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).