methyl 2,5-dimethyl-4-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate

C16H22N4O3S — CID 133388152

IUPACmethyl 2,5-dimethyl-4-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCNC(=O)C(Nc1nc(C)nc2sc(C(=O)OC)c(C)c12)C(C)C
InChIInChI=1S/C16H22N4O3S/c1-7(2)11(14(21)17-5)20-13-10-8(3)12(16(22)23-6)24-15(10)19-9(4)18-13/h7,11H,1-6H3,(H,17,21)(H,18,19,20)
InChIKeyAUXZXNPXJCRXNN-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.28
Rot. Bonds5

About methyl 2,5-dimethyl-4-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate

methyl 2,5-dimethyl-4-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 133388152) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is methyl 2,5-dimethyl-4-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dimethyl-4-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID133388152
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Namemethyl 2,5-dimethyl-4-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCNC(=O)C(Nc1nc(C)nc2sc(C(=O)OC)c(C)c12)C(C)C
InChIInChI=1S/C16H22N4O3S/c1-7(2)11(14(21)17-5)20-13-10-8(3)12(16(22)23-6)24-15(10)19-9(4)18-13/h7,11H,1-6H3,(H,17,21)(H,18,19,20)
InChIKeyAUXZXNPXJCRXNN-UHFFFAOYSA-N
XLogP2.28
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2,5-dimethyl-4-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

2-[(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 122058347
methyl 4-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133312098
(2S)-3-methyl-2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid
CID 7456431
methyl 4-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133335765
methyl 4-[1-(3-cyanophenyl)ethylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133333184
(2R)-3-methyl-2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoate
CID 7456433
methyl 2,5-dimethyl-4-[(1-methylpyrazol-4-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 47054742
methyl 4-(cyclooctylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 8002219
methyl 4-(cycloheptylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 8004574
ethyl 2,5-dimethyl-4-(1-methylsulfanylpropan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 133311940
ethyl 4-(2-hydroxypropylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4963425
methyl 4-[2-(dimethylamino)ethyl-methylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133356134

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dimethyl-4-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 2,5-dimethyl-4-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate (CID 133388152) is methyl 2,5-dimethyl-4-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 2,5-dimethyl-4-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 2,5-dimethyl-4-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate is CNC(=O)C(Nc1nc(C)nc2sc(C(=O)OC)c(C)c12)C(C)C.
What is the InChIKey of methyl 2,5-dimethyl-4-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is AUXZXNPXJCRXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-7(2)11(14(21)17-5)20-13-10-8(3)12(16(22)23-6)24-15(10)19-9(4)18-13/h7,11H,1-6H3,(H,17,21)(H,18,19,20).
What are the key properties of methyl 2,5-dimethyl-4-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate?
methyl 2,5-dimethyl-4-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 350.44 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dimethyl-4-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 133388152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).