methyl 4-[(3-hydroxy-1-phenylpropyl)-methylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

C20H23N3O3S — CID 71866361

IUPACmethyl 4-[(3-hydroxy-1-phenylpropyl)-methylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(C)nc(N(C)C(CCO)c3ccccc3)c2c1C
InChIInChI=1S/C20H23N3O3S/c1-12-16-18(21-13(2)22-19(16)27-17(12)20(25)26-4)23(3)15(10-11-24)14-8-6-5-7-9-14/h5-9,15,24H,10-11H2,1-4H3
InChIKeyRFMPDRNYBGTDOY-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.65
Rot. Bonds6

About methyl 4-[(3-hydroxy-1-phenylpropyl)-methylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

methyl 4-[(3-hydroxy-1-phenylpropyl)-methylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 71866361) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is methyl 4-[(3-hydroxy-1-phenylpropyl)-methylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3-hydroxy-1-phenylpropyl)-methylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID71866361
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Namemethyl 4-[(3-hydroxy-1-phenylpropyl)-methylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(C)nc(N(C)C(CCO)c3ccccc3)c2c1C
InChIInChI=1S/C20H23N3O3S/c1-12-16-18(21-13(2)22-19(16)27-17(12)20(25)26-4)23(3)15(10-11-24)14-8-6-5-7-9-14/h5-9,15,24H,10-11H2,1-4H3
InChIKeyRFMPDRNYBGTDOY-UHFFFAOYSA-N
XLogP3.65
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-hydroxy-1-phenylpropyl)-methylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 4-[(3-hydroxy-1-phenylpropyl)-methylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (CID 71866361) is methyl 4-[(3-hydroxy-1-phenylpropyl)-methylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 4-[(3-hydroxy-1-phenylpropyl)-methylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 4-[(3-hydroxy-1-phenylpropyl)-methylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2nc(C)nc(N(C)C(CCO)c3ccccc3)c2c1C.
What is the InChIKey of methyl 4-[(3-hydroxy-1-phenylpropyl)-methylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is RFMPDRNYBGTDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-12-16-18(21-13(2)22-19(16)27-17(12)20(25)26-4)23(3)15(10-11-24)14-8-6-5-7-9-14/h5-9,15,24H,10-11H2,1-4H3.
What are the key properties of methyl 4-[(3-hydroxy-1-phenylpropyl)-methylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
methyl 4-[(3-hydroxy-1-phenylpropyl)-methylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 385.49 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-hydroxy-1-phenylpropyl)-methylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 71866361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).