methyl 4-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C16H16N4O3S — CID 118734651

IUPACmethyl 4-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2ncnc(Nc3cc(C)cn(C)c3=O)c2c1C
InChIInChI=1S/C16H16N4O3S/c1-8-5-10(15(21)20(3)6-8)19-13-11-9(2)12(16(22)23-4)24-14(11)18-7-17-13/h5-7H,1-4H3,(H,17,18,19)
InChIKeyXXKLGHDTKDEGMY-UHFFFAOYSA-N
MW344.40 g/mol
LogP2.54
Rot. Bonds3

About methyl 4-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

methyl 4-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 118734651) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is methyl 4-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID118734651
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Namemethyl 4-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2ncnc(Nc3cc(C)cn(C)c3=O)c2c1C
InChIInChI=1S/C16H16N4O3S/c1-8-5-10(15(21)20(3)6-8)19-13-11-9(2)12(16(22)23-4)24-14(11)18-7-17-13/h5-7H,1-4H3,(H,17,18,19)
InChIKeyXXKLGHDTKDEGMY-UHFFFAOYSA-N
XLogP2.54
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 4-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 118734651) is methyl 4-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 4-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 4-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2ncnc(Nc3cc(C)cn(C)c3=O)c2c1C.
What is the InChIKey of methyl 4-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is XXKLGHDTKDEGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-8-5-10(15(21)20(3)6-8)19-13-11-9(2)12(16(22)23-4)24-14(11)18-7-17-13/h5-7H,1-4H3,(H,17,18,19).
What are the key properties of methyl 4-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
methyl 4-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 344.40 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 118734651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).