methyl 2-hydroxy-2-methyl-3-[[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoate

C16H23N3O3S — CID 75508860

IUPACmethyl 2-hydroxy-2-methyl-3-[[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoate
SMILESCOC(=O)C(C)(O)CNc1nc(C)nc2scc(CC(C)C)c12
InChIInChI=1S/C16H23N3O3S/c1-9(2)6-11-7-23-14-12(11)13(18-10(3)19-14)17-8-16(4,21)15(20)22-5/h7,9,21H,6,8H2,1-5H3,(H,17,18,19)
InChIKeyOAXQOBJCSFNOBB-UHFFFAOYSA-N
MW337.45 g/mol
LogP2.53
Rot. Bonds6

About methyl 2-hydroxy-2-methyl-3-[[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoate

methyl 2-hydroxy-2-methyl-3-[[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoate (PubChem CID 75508860) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is methyl 2-hydroxy-2-methyl-3-[[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-methyl-3-[[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoate
PubChem CID75508860
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Namemethyl 2-hydroxy-2-methyl-3-[[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoate
SMILESCOC(=O)C(C)(O)CNc1nc(C)nc2scc(CC(C)C)c12
InChIInChI=1S/C16H23N3O3S/c1-9(2)6-11-7-23-14-12(11)13(18-10(3)19-14)17-8-16(4,21)15(20)22-5/h7,9,21H,6,8H2,1-5H3,(H,17,18,19)
InChIKeyOAXQOBJCSFNOBB-UHFFFAOYSA-N
XLogP2.53
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-methyl-3-[[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoate?
The IUPAC name of methyl 2-hydroxy-2-methyl-3-[[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoate (CID 75508860) is methyl 2-hydroxy-2-methyl-3-[[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoate.
What is the SMILES notation for methyl 2-hydroxy-2-methyl-3-[[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoate?
The canonical SMILES for methyl 2-hydroxy-2-methyl-3-[[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoate is COC(=O)C(C)(O)CNc1nc(C)nc2scc(CC(C)C)c12.
What is the InChIKey of methyl 2-hydroxy-2-methyl-3-[[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoate?
The InChIKey is OAXQOBJCSFNOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-9(2)6-11-7-23-14-12(11)13(18-10(3)19-14)17-8-16(4,21)15(20)22-5/h7,9,21H,6,8H2,1-5H3,(H,17,18,19).
What are the key properties of methyl 2-hydroxy-2-methyl-3-[[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoate?
methyl 2-hydroxy-2-methyl-3-[[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoate has a molecular weight of 337.45 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-methyl-3-[[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoate is sourced from PubChem (CID 75508860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).