[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate

C21H21ClN6O3S — CID 24562698

IUPAC[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCc1sc(NC(=O)C2CC2)c(C(=O)OCc2nc(N)nc(Nc3ccc(Cl)cc3)n2)c1C
InChIInChI=1S/C21H21ClN6O3S/c1-10-11(2)32-18(27-17(29)12-3-4-12)16(10)19(30)31-9-15-25-20(23)28-21(26-15)24-14-7-5-13(22)6-8-14/h5-8,12H,3-4,9H2,1-2H3,(H,27,29)(H3,23,24,25,26,28)
InChIKeySPIGPAWGJPUEOL-UHFFFAOYSA-N
MW472.96 g/mol
LogP4.23
Rot. Bonds7

About [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate

[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate (PubChem CID 24562698) has the molecular formula C21H21ClN6O3S and a molecular weight of 472.96 g/mol. Its IUPAC name is [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
PubChem CID24562698
Molecular FormulaC21H21ClN6O3S
Molecular Weight472.96 g/mol
Exact Mass472.11
IUPAC Name[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCc1sc(NC(=O)C2CC2)c(C(=O)OCc2nc(N)nc(Nc3ccc(Cl)cc3)n2)c1C
InChIInChI=1S/C21H21ClN6O3S/c1-10-11(2)32-18(27-17(29)12-3-4-12)16(10)19(30)31-9-15-25-20(23)28-21(26-15)24-14-7-5-13(22)6-8-14/h5-8,12H,3-4,9H2,1-2H3,(H,27,29)(H3,23,24,25,26,28)
InChIKeySPIGPAWGJPUEOL-UHFFFAOYSA-N
XLogP4.23
TPSA132.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.96
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 40672158
[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 31531807
4-O-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 22109841
[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 5-amino-2,4-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 24650238
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-chloro-2-hydroxybenzoate
CID 7631431
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 46560858
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 55377693
ethyl 4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-4-ium-1-carboxylate
CID 7220126
[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 24562672
4-O-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7593781
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-chloro-6-fluorobenzoate
CID 2501059
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 32750569

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate (CID 24562698) is [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate is Cc1sc(NC(=O)C2CC2)c(C(=O)OCc2nc(N)nc(Nc3ccc(Cl)cc3)n2)c1C.
What is the InChIKey of [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is SPIGPAWGJPUEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O3S/c1-10-11(2)32-18(27-17(29)12-3-4-12)16(10)19(30)31-9-15-25-20(23)28-21(26-15)24-14-7-5-13(22)6-8-14/h5-8,12H,3-4,9H2,1-2H3,(H,27,29)(H3,23,24,25,26,28).
What are the key properties of [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate?
[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 472.96 g/mol, XLogP of 4.23, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 24562698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).