ethyl 4-methyl-2-[2-[(2-methylquinolin-4-yl)amino]ethylcarbamothioylamino]pyrimidine-5-carboxylate

C21H24N6O2S — CID 100571054

IUPACethyl 4-methyl-2-[2-[(2-methylquinolin-4-yl)amino]ethylcarbamothioylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC(=S)NCCNc2cc(C)nc3ccccc23)nc1C
InChIInChI=1S/C21H24N6O2S/c1-4-29-19(28)16-12-24-20(26-14(16)3)27-21(30)23-10-9-22-18-11-13(2)25-17-8-6-5-7-15(17)18/h5-8,11-12H,4,9-10H2,1-3H3,(H,22,25)(H2,23,24,26,27,30)
InChIKeyZEPSREODLMVADM-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.22
Rot. Bonds7

About ethyl 4-methyl-2-[2-[(2-methylquinolin-4-yl)amino]ethylcarbamothioylamino]pyrimidine-5-carboxylate

ethyl 4-methyl-2-[2-[(2-methylquinolin-4-yl)amino]ethylcarbamothioylamino]pyrimidine-5-carboxylate (PubChem CID 100571054) has the molecular formula C21H24N6O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is ethyl 4-methyl-2-[2-[(2-methylquinolin-4-yl)amino]ethylcarbamothioylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[2-[(2-methylquinolin-4-yl)amino]ethylcarbamothioylamino]pyrimidine-5-carboxylate
PubChem CID100571054
Molecular FormulaC21H24N6O2S
Molecular Weight424.53 g/mol
Exact Mass424.17
IUPAC Nameethyl 4-methyl-2-[2-[(2-methylquinolin-4-yl)amino]ethylcarbamothioylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC(=S)NCCNc2cc(C)nc3ccccc23)nc1C
InChIInChI=1S/C21H24N6O2S/c1-4-29-19(28)16-12-24-20(26-14(16)3)27-21(30)23-10-9-22-18-11-13(2)25-17-8-6-5-7-15(17)18/h5-8,11-12H,4,9-10H2,1-3H3,(H,22,25)(H2,23,24,26,27,30)
InChIKeyZEPSREODLMVADM-UHFFFAOYSA-N
XLogP3.22
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 4-methyl-2-[2-[(2-methylquinolin-4-yl)amino]ethylcarbamothioylamino]pyrimidine-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-(2-phenylethylcarbamothioylamino)pyrimidine-5-carboxylate
CID 100564365
ethyl 2-(benzylamino)-4-methylpyrimidine-5-carboxylate
CID 667203
2-fluoro-N-[2-[(2-methylquinolin-4-yl)amino]ethyl]benzamide
CID 133271470
ethyl 2-(butan-2-ylcarbamothioylamino)-4-methylpyrimidine-5-carboxylate
CID 133203168
ethyl 4-methyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate
CID 83178980
ethyl 4-methyl-2-[(6-methyl-3-pyridinyl)methylamino]pyrimidine-5-carboxylate
CID 83179210
ethyl 4-methyl-2-(4,4,4-trifluorobutylamino)pyrimidine-5-carboxylate
CID 83178372
2-[2-[(2-methylquinolin-4-yl)amino]ethoxy]acetamide
CID 106239415
4-[(2-methylquinolin-4-yl)amino]butanoic acid
CID 43419953
N-[(4-ethylphenyl)methyl]-2-methylquinolin-4-amine
CID 106900074
butyl 2-[4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]benzoate
CID 67912201
N'-(2-methylquinolin-4-yl)ethane-1,2-diamine;dihydrochloride
CID 46735889

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[2-[(2-methylquinolin-4-yl)amino]ethylcarbamothioylamino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[2-[(2-methylquinolin-4-yl)amino]ethylcarbamothioylamino]pyrimidine-5-carboxylate (CID 100571054) is ethyl 4-methyl-2-[2-[(2-methylquinolin-4-yl)amino]ethylcarbamothioylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[2-[(2-methylquinolin-4-yl)amino]ethylcarbamothioylamino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[2-[(2-methylquinolin-4-yl)amino]ethylcarbamothioylamino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NC(=S)NCCNc2cc(C)nc3ccccc23)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[2-[(2-methylquinolin-4-yl)amino]ethylcarbamothioylamino]pyrimidine-5-carboxylate?
The InChIKey is ZEPSREODLMVADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2S/c1-4-29-19(28)16-12-24-20(26-14(16)3)27-21(30)23-10-9-22-18-11-13(2)25-17-8-6-5-7-15(17)18/h5-8,11-12H,4,9-10H2,1-3H3,(H,22,25)(H2,23,24,26,27,30).
What are the key properties of ethyl 4-methyl-2-[2-[(2-methylquinolin-4-yl)amino]ethylcarbamothioylamino]pyrimidine-5-carboxylate?
ethyl 4-methyl-2-[2-[(2-methylquinolin-4-yl)amino]ethylcarbamothioylamino]pyrimidine-5-carboxylate has a molecular weight of 424.53 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[2-[(2-methylquinolin-4-yl)amino]ethylcarbamothioylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 100571054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).