methyl 2-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-1H-imidazole-5-carboxylate

C23H22ClN5O2S — CID 74221566

IUPACmethyl 2-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-1H-imidazole-5-carboxylate
SMILESCCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc(Cc2ncc(C(=O)OC)[nH]2)cc1
InChIInChI=1S/C23H22ClN5O2S/c1-4-16-13(2)26-22(18-9-10-19(24)32-18)29-21(16)27-15-7-5-14(6-8-15)11-20-25-12-17(28-20)23(30)31-3/h5-10,12H,4,11H2,1-3H3,(H,25,28)(H,26,27,29)
InChIKeyINOHYNASMITGSF-UHFFFAOYSA-N
MW467.98 g/mol
LogP5.57
Rot. Bonds7

About methyl 2-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-1H-imidazole-5-carboxylate

methyl 2-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-1H-imidazole-5-carboxylate (PubChem CID 74221566) has the molecular formula C23H22ClN5O2S and a molecular weight of 467.98 g/mol. Its IUPAC name is methyl 2-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-1H-imidazole-5-carboxylate
PubChem CID74221566
Molecular FormulaC23H22ClN5O2S
Molecular Weight467.98 g/mol
Exact Mass467.12
IUPAC Namemethyl 2-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-1H-imidazole-5-carboxylate
SMILESCCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc(Cc2ncc(C(=O)OC)[nH]2)cc1
InChIInChI=1S/C23H22ClN5O2S/c1-4-16-13(2)26-22(18-9-10-19(24)32-18)29-21(16)27-15-7-5-14(6-8-15)11-20-25-12-17(28-20)23(30)31-3/h5-10,12H,4,11H2,1-3H3,(H,25,28)(H,26,27,29)
InChIKeyINOHYNASMITGSF-UHFFFAOYSA-N
XLogP5.57
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.98
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-1H-imidazole-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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 2-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-1H-imidazole-5-carboxylate (CID 74221566) is methyl 2-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-1H-imidazole-5-carboxylate is CCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc(Cc2ncc(C(=O)OC)[nH]2)cc1.
What is the InChIKey of methyl 2-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-1H-imidazole-5-carboxylate?
The InChIKey is INOHYNASMITGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2S/c1-4-16-13(2)26-22(18-9-10-19(24)32-18)29-21(16)27-15-7-5-14(6-8-15)11-20-25-12-17(28-20)23(30)31-3/h5-10,12H,4,11H2,1-3H3,(H,25,28)(H,26,27,29).
What are the key properties of methyl 2-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-1H-imidazole-5-carboxylate?
methyl 2-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-1H-imidazole-5-carboxylate has a molecular weight of 467.98 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 74221566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).