methyl 2-[2-(4-hydroxybutylamino)-6-oxo-1H-pyrimidin-4-yl]acetate

C11H17N3O4 — CID 135471359

IUPACmethyl 2-[2-(4-hydroxybutylamino)-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(NCCCCO)n1
InChIInChI=1S/C11H17N3O4/c1-18-10(17)7-8-6-9(16)14-11(13-8)12-4-2-3-5-15/h6,15H,2-5,7H2,1H3,(H2,12,13,14,16)
InChIKeyYLSNCLDXYZUPNG-UHFFFAOYSA-N
MW255.27 g/mol
LogP-0.33
Rot. Bonds7

About methyl 2-[2-(4-hydroxybutylamino)-6-oxo-1H-pyrimidin-4-yl]acetate

methyl 2-[2-(4-hydroxybutylamino)-6-oxo-1H-pyrimidin-4-yl]acetate (PubChem CID 135471359) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is methyl 2-[2-(4-hydroxybutylamino)-6-oxo-1H-pyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-hydroxybutylamino)-6-oxo-1H-pyrimidin-4-yl]acetate
PubChem CID135471359
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Namemethyl 2-[2-(4-hydroxybutylamino)-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(NCCCCO)n1
InChIInChI=1S/C11H17N3O4/c1-18-10(17)7-8-6-9(16)14-11(13-8)12-4-2-3-5-15/h6,15H,2-5,7H2,1H3,(H2,12,13,14,16)
InChIKeyYLSNCLDXYZUPNG-UHFFFAOYSA-N
XLogP-0.33
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-hydroxybutylamino)-6-oxo-1H-pyrimidin-4-yl]acetate?
The IUPAC name of methyl 2-[2-(4-hydroxybutylamino)-6-oxo-1H-pyrimidin-4-yl]acetate (CID 135471359) is methyl 2-[2-(4-hydroxybutylamino)-6-oxo-1H-pyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-(4-hydroxybutylamino)-6-oxo-1H-pyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-(4-hydroxybutylamino)-6-oxo-1H-pyrimidin-4-yl]acetate is COC(=O)Cc1cc(=O)[nH]c(NCCCCO)n1.
What is the InChIKey of methyl 2-[2-(4-hydroxybutylamino)-6-oxo-1H-pyrimidin-4-yl]acetate?
The InChIKey is YLSNCLDXYZUPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-18-10(17)7-8-6-9(16)14-11(13-8)12-4-2-3-5-15/h6,15H,2-5,7H2,1H3,(H2,12,13,14,16).
What are the key properties of methyl 2-[2-(4-hydroxybutylamino)-6-oxo-1H-pyrimidin-4-yl]acetate?
methyl 2-[2-(4-hydroxybutylamino)-6-oxo-1H-pyrimidin-4-yl]acetate has a molecular weight of 255.27 g/mol, XLogP of -0.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-hydroxybutylamino)-6-oxo-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135471359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).