methyl 6-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoate

C15H21N3O2S — CID 60631358

IUPACmethyl 6-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoate
SMILESCOC(=O)CCCCCNc1ncnc2sc(C)c(C)c12
InChIInChI=1S/C15H21N3O2S/c1-10-11(2)21-15-13(10)14(17-9-18-15)16-8-6-4-5-7-12(19)20-3/h9H,4-8H2,1-3H3,(H,16,17,18)
InChIKeyXKSMWQSAPYSYNE-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.45
Rot. Bonds7

About methyl 6-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoate

methyl 6-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoate (PubChem CID 60631358) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is methyl 6-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoate
PubChem CID60631358
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Namemethyl 6-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoate
SMILESCOC(=O)CCCCCNc1ncnc2sc(C)c(C)c12
InChIInChI=1S/C15H21N3O2S/c1-10-11(2)21-15-13(10)14(17-9-18-15)16-8-6-4-5-7-12(19)20-3/h9H,4-8H2,1-3H3,(H,16,17,18)
InChIKeyXKSMWQSAPYSYNE-UHFFFAOYSA-N
XLogP3.45
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 724915
methyl 4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]butanoate
CID 62004622
3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-propan-2-ylpropanamide
CID 115578504
methyl 4-(3-hydroxypropylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28849922
N-[3-(cyclopropylmethoxy)propyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 78814524
methyl 3-[[4-(ethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]propanoate
CID 26400112
1-N-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-methoxybutane-1,3-diamine
CID 106244472
methyl 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]propanoate
CID 62006529
1-[2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethylamino]propan-2-ol
CID 104594374
N-(2-aminoethyl)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]acetamide
CID 39162325
methyl 4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoate
CID 9195748
N-(cyclopropylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 43112058

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoate?
The IUPAC name of methyl 6-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoate (CID 60631358) is methyl 6-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoate.
What is the SMILES notation for methyl 6-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoate?
The canonical SMILES for methyl 6-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoate is COC(=O)CCCCCNc1ncnc2sc(C)c(C)c12.
What is the InChIKey of methyl 6-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoate?
The InChIKey is XKSMWQSAPYSYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-10-11(2)21-15-13(10)14(17-9-18-15)16-8-6-4-5-7-12(19)20-3/h9H,4-8H2,1-3H3,(H,16,17,18).
What are the key properties of methyl 6-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoate?
methyl 6-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoate has a molecular weight of 307.42 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoate is sourced from PubChem (CID 60631358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).