2-methoxyethyl 2-[[cyclohexyl(methyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C19H27N3O4S — CID 46151336

IUPAC2-methoxyethyl 2-[[cyclohexyl(methyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOCCOC(=O)c1sc2nc(CN(C)C3CCCCC3)[nH]c(=O)c2c1C
InChIInChI=1S/C19H27N3O4S/c1-12-15-17(23)20-14(11-22(2)13-7-5-4-6-8-13)21-18(15)27-16(12)19(24)26-10-9-25-3/h13H,4-11H2,1-3H3,(H,20,21,23)
InChIKeyKYTXEDLPSMRTED-UHFFFAOYSA-N
MW393.51 g/mol
LogP2.86
Rot. Bonds7

About 2-methoxyethyl 2-[[cyclohexyl(methyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

2-methoxyethyl 2-[[cyclohexyl(methyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 46151336) has the molecular formula C19H27N3O4S and a molecular weight of 393.51 g/mol. Its IUPAC name is 2-methoxyethyl 2-[[cyclohexyl(methyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 2-[[cyclohexyl(methyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID46151336
Molecular FormulaC19H27N3O4S
Molecular Weight393.51 g/mol
Exact Mass393.17
IUPAC Name2-methoxyethyl 2-[[cyclohexyl(methyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOCCOC(=O)c1sc2nc(CN(C)C3CCCCC3)[nH]c(=O)c2c1C
InChIInChI=1S/C19H27N3O4S/c1-12-15-17(23)20-14(11-22(2)13-7-5-4-6-8-13)21-18(15)27-16(12)19(24)26-10-9-25-3/h13H,4-11H2,1-3H3,(H,20,21,23)
InChIKeyKYTXEDLPSMRTED-UHFFFAOYSA-N
XLogP2.86
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl 2-[[cyclohexyl(methyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl 2-[[cycloheptyl(methyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 16577817
propan-2-yl 2-[[cyclohexyl(methyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 42839441
2-methoxyethyl 2-(2-methoxyethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28868269
ethyl 2-[[cyclohexyl(2-hydroxybutyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 42839738
2-methoxyethyl 5-methyl-2-[[methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 38118672
2-methoxyethyl 2-[(3-hydroxypiperidin-1-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 55351337
2-methoxyethyl 2-[[benzyl-(2-hydroxy-3-methylbutyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 42839756
prop-2-enyl 2-[[cyclopropyl(2-hydroxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 42839926
methyl 2-[[cyclohexyl-(2-hydroxy-3-phenoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 46018725
2-methoxyethyl 2-[(2-fluorophenoxy)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 9011503
ethyl 2-[[[(2R)-2-hydroxy-3-methoxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195774
N-cyclohexyl-N,2,5-trimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 23769614

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-[[cyclohexyl(methyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 2-methoxyethyl 2-[[cyclohexyl(methyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 46151336) is 2-methoxyethyl 2-[[cyclohexyl(methyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-methoxyethyl 2-[[cyclohexyl(methyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 2-methoxyethyl 2-[[cyclohexyl(methyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is COCCOC(=O)c1sc2nc(CN(C)C3CCCCC3)[nH]c(=O)c2c1C.
What is the InChIKey of 2-methoxyethyl 2-[[cyclohexyl(methyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is KYTXEDLPSMRTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4S/c1-12-15-17(23)20-14(11-22(2)13-7-5-4-6-8-13)21-18(15)27-16(12)19(24)26-10-9-25-3/h13H,4-11H2,1-3H3,(H,20,21,23).
What are the key properties of 2-methoxyethyl 2-[[cyclohexyl(methyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
2-methoxyethyl 2-[[cyclohexyl(methyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 393.51 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-[[cyclohexyl(methyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 46151336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).