ethyl 2-[[5-ethoxycarbonyl-4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C22H24N4O4S — CID 16653208

IUPACethyl 2-[[5-ethoxycarbonyl-4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(C)c(C(=O)OCC)c(-c3ccc(C)cc3)n2)nc1C
InChIInChI=1S/C22H24N4O4S/c1-6-29-19(27)16-13(4)23-21(25-17(16)15-10-8-12(3)9-11-15)26-22-24-14(5)18(31-22)20(28)30-7-2/h8-11H,6-7H2,1-5H3,(H,23,24,25,26)
InChIKeyZCTLAVRCEMJLBG-UHFFFAOYSA-N
MW440.53 g/mol
LogP4.62
Rot. Bonds7

About ethyl 2-[[5-ethoxycarbonyl-4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[5-ethoxycarbonyl-4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 16653208) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is ethyl 2-[[5-ethoxycarbonyl-4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[5-ethoxycarbonyl-4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID16653208
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Nameethyl 2-[[5-ethoxycarbonyl-4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(C)c(C(=O)OCC)c(-c3ccc(C)cc3)n2)nc1C
InChIInChI=1S/C22H24N4O4S/c1-6-29-19(27)16-13(4)23-21(25-17(16)15-10-8-12(3)9-11-15)26-22-24-14(5)18(31-22)20(28)30-7-2/h8-11H,6-7H2,1-5H3,(H,23,24,25,26)
InChIKeyZCTLAVRCEMJLBG-UHFFFAOYSA-N
XLogP4.62
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[5-ethoxycarbonyl-4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-methyl-2-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 142196608
ethyl 2-anilino-4-methyl-1,3-thiazole-5-carboxylate
CID 807772
ethyl 2-hydrazinyl-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 71660499
ethyl 2-(2-fluoroanilino)-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate
CID 122401117
ethyl 4-methyl-2-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate
CID 171131857
ethyl 2-[[4,6-dichloro-5-(2-ethoxy-2-oxoethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 59732129
ethyl 2-[(4-chloro-6-formylpyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 23545937
ethyl 4-methyl-2-[(6-oxo-4-phenyl-5-propyl-1H-pyrimidin-2-yl)amino]-1,3-thiazole-5-carboxylate
CID 135894937
ethyl 2-[[4,6-dichloro-5-(2-oxoethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 59732122
ethyl 2-(ethoxycarbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 897799
ethyl 2-[[4-chloro-6-(2-ethoxy-2-oxoethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 23545950
ethyl 2-(4-methoxyphenyl)-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 102584507

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-ethoxycarbonyl-4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[5-ethoxycarbonyl-4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 16653208) is ethyl 2-[[5-ethoxycarbonyl-4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[5-ethoxycarbonyl-4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[5-ethoxycarbonyl-4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(C)c(C(=O)OCC)c(-c3ccc(C)cc3)n2)nc1C.
What is the InChIKey of ethyl 2-[[5-ethoxycarbonyl-4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is ZCTLAVRCEMJLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-6-29-19(27)16-13(4)23-21(25-17(16)15-10-8-12(3)9-11-15)26-22-24-14(5)18(31-22)20(28)30-7-2/h8-11H,6-7H2,1-5H3,(H,23,24,25,26).
What are the key properties of ethyl 2-[[5-ethoxycarbonyl-4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[5-ethoxycarbonyl-4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 440.53 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-ethoxycarbonyl-4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 16653208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).