4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoic acid

C10H13N3O5 — CID 698516

IUPAC4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoic acid
SMILESCOc1cc(NC(=O)CCC(=O)O)nc(OC)n1
InChIInChI=1S/C10H13N3O5/c1-17-8-5-6(12-10(13-8)18-2)11-7(14)3-4-9(15)16/h5H,3-4H2,1-2H3,(H,15,16)(H,11,12,13,14)
InChIKeyYZOQTINITZAKRM-UHFFFAOYSA-N
MW255.23 g/mol
LogP0.30
Rot. Bonds6

About 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoic acid

4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoic acid (PubChem CID 698516) has the molecular formula C10H13N3O5 and a molecular weight of 255.23 g/mol. Its IUPAC name is 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoic acid
PubChem CID698516
Molecular FormulaC10H13N3O5
Molecular Weight255.23 g/mol
Exact Mass255.09
IUPAC Name4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoic acid
SMILESCOc1cc(NC(=O)CCC(=O)O)nc(OC)n1
InChIInChI=1S/C10H13N3O5/c1-17-8-5-6(12-10(13-8)18-2)11-7(14)3-4-9(15)16/h5H,3-4H2,1-2H3,(H,15,16)(H,11,12,13,14)
InChIKeyYZOQTINITZAKRM-UHFFFAOYSA-N
XLogP0.30
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoic acid (CID 698516) is 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoic acid is COc1cc(NC(=O)CCC(=O)O)nc(OC)n1.
What is the InChIKey of 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoic acid?
The InChIKey is YZOQTINITZAKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O5/c1-17-8-5-6(12-10(13-8)18-2)11-7(14)3-4-9(15)16/h5H,3-4H2,1-2H3,(H,15,16)(H,11,12,13,14).
What are the key properties of 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoic acid?
4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoic acid has a molecular weight of 255.23 g/mol, XLogP of 0.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 698516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).