propan-2-yl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate

C13H19N3O5 — CID 9429895

IUPACpropan-2-yl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate
SMILESCOc1cc(NC(=O)CCC(=O)OC(C)C)nc(OC)n1
InChIInChI=1S/C13H19N3O5/c1-8(2)21-12(18)6-5-10(17)14-9-7-11(19-3)16-13(15-9)20-4/h7-8H,5-6H2,1-4H3,(H,14,15,16,17)
InChIKeyYITKEAKSLMSETF-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.16
Rot. Bonds7

About propan-2-yl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate

propan-2-yl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate (PubChem CID 9429895) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is propan-2-yl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate
PubChem CID9429895
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Namepropan-2-yl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate
SMILESCOc1cc(NC(=O)CCC(=O)OC(C)C)nc(OC)n1
InChIInChI=1S/C13H19N3O5/c1-8(2)21-12(18)6-5-10(17)14-9-7-11(19-3)16-13(15-9)20-4/h7-8H,5-6H2,1-4H3,(H,14,15,16,17)
InChIKeyYITKEAKSLMSETF-UHFFFAOYSA-N
XLogP1.16
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate?
The IUPAC name of propan-2-yl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate (CID 9429895) is propan-2-yl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate.
What is the SMILES notation for propan-2-yl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate?
The canonical SMILES for propan-2-yl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate is COc1cc(NC(=O)CCC(=O)OC(C)C)nc(OC)n1.
What is the InChIKey of propan-2-yl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate?
The InChIKey is YITKEAKSLMSETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-8(2)21-12(18)6-5-10(17)14-9-7-11(19-3)16-13(15-9)20-4/h7-8H,5-6H2,1-4H3,(H,14,15,16,17).
What are the key properties of propan-2-yl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate?
propan-2-yl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate has a molecular weight of 297.31 g/mol, XLogP of 1.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate is sourced from PubChem (CID 9429895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).