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

C16H15N3O2S — CID 35475308

IUPACmethyl 4-[(2,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(C)nc3sc(C)cc23)cc1
InChIInChI=1S/C16H15N3O2S/c1-9-8-13-14(17-10(2)18-15(13)22-9)19-12-6-4-11(5-7-12)16(20)21-3/h4-8H,1-3H3,(H,17,18,19)
InChIKeyHQGOOSCUENQAIY-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.84
Rot. Bonds3

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

methyl 4-[(2,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate (PubChem CID 35475308) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 4-[(2,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
PubChem CID35475308
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Namemethyl 4-[(2,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(C)nc3sc(C)cc23)cc1
InChIInChI=1S/C16H15N3O2S/c1-9-8-13-14(17-10(2)18-15(13)22-9)19-12-6-4-11(5-7-12)16(20)21-3/h4-8H,1-3H3,(H,17,18,19)
InChIKeyHQGOOSCUENQAIY-UHFFFAOYSA-N
XLogP3.84
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(2,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate with MolForge

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Related Compounds

4-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
CID 91964940
methyl 4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112877116
N,2,6-trimethylthieno[2,3-d]pyrimidin-4-amine
CID 12820932
methyl 4-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878805
methyl 4-[(5-amino-3-methyl-2-pyridinyl)amino]benzoate
CID 82482908
methyl 4-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 110431226
propyl 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 110430937
methyl 4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112877592
methyl 4-[[2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]benzoate
CID 51048499
4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid
CID 110430519
methyl 3-[[6-(4-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878840
butyl 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 110431097

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate?
The IUPAC name of methyl 4-[(2,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate (CID 35475308) is methyl 4-[(2,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate.
What is the SMILES notation for methyl 4-[(2,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate?
The canonical SMILES for methyl 4-[(2,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate is COC(=O)c1ccc(Nc2nc(C)nc3sc(C)cc23)cc1.
What is the InChIKey of methyl 4-[(2,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate?
The InChIKey is HQGOOSCUENQAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-9-8-13-14(17-10(2)18-15(13)22-9)19-12-6-4-11(5-7-12)16(20)21-3/h4-8H,1-3H3,(H,17,18,19).
What are the key properties of methyl 4-[(2,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate?
methyl 4-[(2,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate has a molecular weight of 313.38 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate is sourced from PubChem (CID 35475308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).