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

C25H31N3O5S — CID 46018725

IUPACmethyl 2-[[cyclohexyl-(2-hydroxy-3-phenoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(CN(CC(O)COc3ccccc3)C3CCCCC3)[nH]c(=O)c2c1C
InChIInChI=1S/C25H31N3O5S/c1-16-21-23(30)26-20(27-24(21)34-22(16)25(31)32-2)14-28(17-9-5-3-6-10-17)13-18(29)15-33-19-11-7-4-8-12-19/h4,7-8,11-12,17-18,29H,3,5-6,9-10,13-15H2,1-2H3,(H,26,27,30)
InChIKeyYFAACUCSMHSRCS-UHFFFAOYSA-N
MW485.61 g/mol
LogP3.65
Rot. Bonds9

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

methyl 2-[[cyclohexyl-(2-hydroxy-3-phenoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 46018725) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is methyl 2-[[cyclohexyl-(2-hydroxy-3-phenoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[cyclohexyl-(2-hydroxy-3-phenoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID46018725
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC Namemethyl 2-[[cyclohexyl-(2-hydroxy-3-phenoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(CN(CC(O)COc3ccccc3)C3CCCCC3)[nH]c(=O)c2c1C
InChIInChI=1S/C25H31N3O5S/c1-16-21-23(30)26-20(27-24(21)34-22(16)25(31)32-2)14-28(17-9-5-3-6-10-17)13-18(29)15-33-19-11-7-4-8-12-19/h4,7-8,11-12,17-18,29H,3,5-6,9-10,13-15H2,1-2H3,(H,26,27,30)
InChIKeyYFAACUCSMHSRCS-UHFFFAOYSA-N
XLogP3.65
TPSA104.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[cyclohexyl-(2-hydroxy-3-phenoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-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

propan-2-yl 2-[[cyclopropyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 46151555
methyl 2-[[cyclopropyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 42839842
10-[[cyclohexyl-[(2R)-2-hydroxy-3-phenoxypropyl]amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 93183787
methyl 2-[[cycloheptyl(methyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 16577817
ethyl 2-[[cyclohexyl(2-hydroxybutyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 42839738
methyl 2-[[cyclopropyl(2-hydroxyhex-5-enyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 42839950
methyl 2-[[[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195891
prop-2-enyl 2-[[cyclopropyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 42839773
prop-2-enyl 2-[[cyclopropyl-(2-hydroxy-3-phenylpropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 42839776
methyl 2-[[benzyl-(2-hydroxy-3-phenoxypropyl)amino]methyl]-5-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 46018630
methyl 2-benzyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2101791
methyl 2-[[cyclopropyl-[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]-5-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195484

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[cyclohexyl-(2-hydroxy-3-phenoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 2-[[cyclohexyl-(2-hydroxy-3-phenoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 46018725) is methyl 2-[[cyclohexyl-(2-hydroxy-3-phenoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 2-[[cyclohexyl-(2-hydroxy-3-phenoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 2-[[cyclohexyl-(2-hydroxy-3-phenoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2nc(CN(CC(O)COc3ccccc3)C3CCCCC3)[nH]c(=O)c2c1C.
What is the InChIKey of methyl 2-[[cyclohexyl-(2-hydroxy-3-phenoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is YFAACUCSMHSRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-16-21-23(30)26-20(27-24(21)34-22(16)25(31)32-2)14-28(17-9-5-3-6-10-17)13-18(29)15-33-19-11-7-4-8-12-19/h4,7-8,11-12,17-18,29H,3,5-6,9-10,13-15H2,1-2H3,(H,26,27,30).
What are the key properties of methyl 2-[[cyclohexyl-(2-hydroxy-3-phenoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
methyl 2-[[cyclohexyl-(2-hydroxy-3-phenoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 485.61 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[cyclohexyl-(2-hydroxy-3-phenoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 46018725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).