ethyl 2-(3-methylphenyl)-4-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]pyrimidine-5-carboxylate

C20H17N5O2S2 — CID 108777791

IUPACethyl 2-(3-methylphenyl)-4-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cccc(C)c2)nc1Nc1nnc(-c2cccs2)s1
InChIInChI=1S/C20H17N5O2S2/c1-3-27-19(26)14-11-21-16(13-7-4-6-12(2)10-13)22-17(14)23-20-25-24-18(29-20)15-8-5-9-28-15/h4-11H,3H2,1-2H3,(H,21,22,23,25)
InChIKeyNLEKABGEKBAINI-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.95
Rot. Bonds6

About ethyl 2-(3-methylphenyl)-4-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]pyrimidine-5-carboxylate

ethyl 2-(3-methylphenyl)-4-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]pyrimidine-5-carboxylate (PubChem CID 108777791) has the molecular formula C20H17N5O2S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is ethyl 2-(3-methylphenyl)-4-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-methylphenyl)-4-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]pyrimidine-5-carboxylate
PubChem CID108777791
Molecular FormulaC20H17N5O2S2
Molecular Weight423.52 g/mol
Exact Mass423.08
IUPAC Nameethyl 2-(3-methylphenyl)-4-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cccc(C)c2)nc1Nc1nnc(-c2cccs2)s1
InChIInChI=1S/C20H17N5O2S2/c1-3-27-19(26)14-11-21-16(13-7-4-6-12(2)10-13)22-17(14)23-20-25-24-18(29-20)15-8-5-9-28-15/h4-11H,3H2,1-2H3,(H,21,22,23,25)
InChIKeyNLEKABGEKBAINI-UHFFFAOYSA-N
XLogP4.95
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-(3-methylphenyl)-4-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-(3-methylphenyl)pyrimidine-5-carboxylate
CID 108775725
ethyl 4-[(4-carbamoylphenyl)methylamino]-2-(3-methylphenyl)pyrimidine-5-carboxylate
CID 108777741
ethyl 2-(3-methylphenyl)-4-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]pyrimidine-5-carboxylate
CID 108772254
ethyl 4-(2-aminoanilino)-2-phenylpyrimidine-5-carboxylate
CID 20554387
ethyl 1-(4,8-dimethylquinolin-2-yl)-5-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]pyrazole-4-carboxylate
CID 108779006
ethyl 2-phenyl-4-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethylamino]pyrimidine-5-carboxylate
CID 108772705
ethyl 4-(4-methoxyanilino)-2-phenylpyrimidine-5-carboxylate
CID 756815
ethyl 2-(4-chlorophenyl)-4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pyrimidine-5-carboxylate
CID 108777934
ethane;ethyl 4-(3-methylanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 144591369
ethyl 3-thiophen-2-ylbenzoate
CID 162653930
ethyl 4-[[(1R)-1-(4-methylphenyl)ethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 46102798
ethyl 4-[(6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]-2-phenylpyrimidine-5-carboxylate
CID 108776559

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methylphenyl)-4-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(3-methylphenyl)-4-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]pyrimidine-5-carboxylate (CID 108777791) is ethyl 2-(3-methylphenyl)-4-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(3-methylphenyl)-4-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(3-methylphenyl)-4-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2cccc(C)c2)nc1Nc1nnc(-c2cccs2)s1.
What is the InChIKey of ethyl 2-(3-methylphenyl)-4-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]pyrimidine-5-carboxylate?
The InChIKey is NLEKABGEKBAINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S2/c1-3-27-19(26)14-11-21-16(13-7-4-6-12(2)10-13)22-17(14)23-20-25-24-18(29-20)15-8-5-9-28-15/h4-11H,3H2,1-2H3,(H,21,22,23,25).
What are the key properties of ethyl 2-(3-methylphenyl)-4-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]pyrimidine-5-carboxylate?
ethyl 2-(3-methylphenyl)-4-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]pyrimidine-5-carboxylate has a molecular weight of 423.52 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methylphenyl)-4-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 108777791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).