methyl 4-oxo-4-(pyrimidin-2-ylamino)butanoate

C9H11N3O3 — CID 110756659

IUPACmethyl 4-oxo-4-(pyrimidin-2-ylamino)butanoate
SMILESCOC(=O)CCC(=O)Nc1ncccn1
InChIInChI=1S/C9H11N3O3/c1-15-8(14)4-3-7(13)12-9-10-5-2-6-11-9/h2,5-6H,3-4H2,1H3,(H,10,11,12,13)
InChIKeyUTVGSLBXPUKYKG-UHFFFAOYSA-N
MW209.21 g/mol
LogP0.37
Rot. Bonds4

About methyl 4-oxo-4-(pyrimidin-2-ylamino)butanoate

methyl 4-oxo-4-(pyrimidin-2-ylamino)butanoate (PubChem CID 110756659) has the molecular formula C9H11N3O3 and a molecular weight of 209.21 g/mol. Its IUPAC name is methyl 4-oxo-4-(pyrimidin-2-ylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-(pyrimidin-2-ylamino)butanoate
PubChem CID110756659
Molecular FormulaC9H11N3O3
Molecular Weight209.21 g/mol
Exact Mass209.08
IUPAC Namemethyl 4-oxo-4-(pyrimidin-2-ylamino)butanoate
SMILESCOC(=O)CCC(=O)Nc1ncccn1
InChIInChI=1S/C9H11N3O3/c1-15-8(14)4-3-7(13)12-9-10-5-2-6-11-9/h2,5-6H,3-4H2,1H3,(H,10,11,12,13)
InChIKeyUTVGSLBXPUKYKG-UHFFFAOYSA-N
XLogP0.37
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-oxo-4-(quinolin-8-ylamino)butanoate
CID 47150813
N-pyrimidin-2-ylnonanamide
CID 4089811
N-pyrimidin-2-yltetradecanamide
CID 4052382
N-pyrimidin-2-ylundecanamide
CID 4180610
4-(2-methylphenyl)-4-oxo-N-pyrimidin-2-ylbutanamide
CID 110676274
methyl 4-[(5-methyl-2-pyridinyl)amino]-4-oxobutanoate
CID 47150722
methyl 4-[(5-acetylpyrazin-2-yl)amino]-4-oxobutanoate
CID 89443941
methyl 4-(4-anilinoanilino)-4-oxobutanoate
CID 730573
(2R)-2-[2-oxo-2-(pyrimidin-2-ylamino)ethoxy]propanoic acid
CID 104874956
3-(1-methylpyrrol-2-yl)-N-pyrimidin-2-ylpropanamide
CID 110700772
2-phenyl-N-pyrimidin-2-ylacetamide
CID 3423290
methyl 4-[methyl(pyrimidin-2-yl)amino]butanoate
CID 62006126

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-(pyrimidin-2-ylamino)butanoate?
The IUPAC name of methyl 4-oxo-4-(pyrimidin-2-ylamino)butanoate (CID 110756659) is methyl 4-oxo-4-(pyrimidin-2-ylamino)butanoate.
What is the SMILES notation for methyl 4-oxo-4-(pyrimidin-2-ylamino)butanoate?
The canonical SMILES for methyl 4-oxo-4-(pyrimidin-2-ylamino)butanoate is COC(=O)CCC(=O)Nc1ncccn1.
What is the InChIKey of methyl 4-oxo-4-(pyrimidin-2-ylamino)butanoate?
The InChIKey is UTVGSLBXPUKYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3/c1-15-8(14)4-3-7(13)12-9-10-5-2-6-11-9/h2,5-6H,3-4H2,1H3,(H,10,11,12,13).
What are the key properties of methyl 4-oxo-4-(pyrimidin-2-ylamino)butanoate?
methyl 4-oxo-4-(pyrimidin-2-ylamino)butanoate has a molecular weight of 209.21 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-(pyrimidin-2-ylamino)butanoate is sourced from PubChem (CID 110756659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).