ethyl 3-[methyl-[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoate

C21H25N3O2S — CID 110497916

IUPACethyl 3-[methyl-[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoate
SMILESCCOC(=O)CCN(C)c1ncnc2scc(-c3ccc(C(C)C)cc3)c12
InChIInChI=1S/C21H25N3O2S/c1-5-26-18(25)10-11-24(4)20-19-17(12-27-21(19)23-13-22-20)16-8-6-15(7-9-16)14(2)3/h6-9,12-14H,5,10-11H2,1-4H3
InChIKeyGIBRVEVTKROCRQ-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.87
Rot. Bonds7

About ethyl 3-[methyl-[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoate

ethyl 3-[methyl-[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoate (PubChem CID 110497916) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is ethyl 3-[methyl-[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[methyl-[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoate
PubChem CID110497916
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Nameethyl 3-[methyl-[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoate
SMILESCCOC(=O)CCN(C)c1ncnc2scc(-c3ccc(C(C)C)cc3)c12
InChIInChI=1S/C21H25N3O2S/c1-5-26-18(25)10-11-24(4)20-19-17(12-27-21(19)23-13-22-20)16-8-6-15(7-9-16)14(2)3/h6-9,12-14H,5,10-11H2,1-4H3
InChIKeyGIBRVEVTKROCRQ-UHFFFAOYSA-N
XLogP4.87
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[methyl-[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoate with MolForge

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Related Compounds

N,N-bis(2-methoxyethyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 110497877
N,N-dimethyl-2-[methyl-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]acetamide
CID 9109926
ethyl 3-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate
CID 51355954
N-methyl-2-[methyl-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]acetamide
CID 8566197
ethyl 4-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 110496287
2-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-N-propylacetamide
CID 9195777
ethyl 3-[(5-amino-6-chloropyrimidin-4-yl)-methylamino]propanoate
CID 114074473
ethyl 2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 725222
ethyl 4-(2,4-dimethylphenyl)-2-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate
CID 110502509
N',N'-diethyl-N-[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine
CID 110496263
ethyl 5-phenyl-2-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate
CID 110502448
ethyl 2-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate
CID 44636139

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[methyl-[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoate?
The IUPAC name of ethyl 3-[methyl-[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoate (CID 110497916) is ethyl 3-[methyl-[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoate.
What is the SMILES notation for ethyl 3-[methyl-[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoate?
The canonical SMILES for ethyl 3-[methyl-[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoate is CCOC(=O)CCN(C)c1ncnc2scc(-c3ccc(C(C)C)cc3)c12.
What is the InChIKey of ethyl 3-[methyl-[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoate?
The InChIKey is GIBRVEVTKROCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-5-26-18(25)10-11-24(4)20-19-17(12-27-21(19)23-13-22-20)16-8-6-15(7-9-16)14(2)3/h6-9,12-14H,5,10-11H2,1-4H3.
What are the key properties of ethyl 3-[methyl-[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoate?
ethyl 3-[methyl-[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoate has a molecular weight of 383.52 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[methyl-[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoate is sourced from PubChem (CID 110497916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).