[4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-methoxybutyl] 2-methylpropanoate

C13H21N3O5 — CID 153342163

IUPAC[4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-methoxybutyl] 2-methylpropanoate
SMILESCOC(CCn1ccc(NO)nc1=O)COC(=O)C(C)C
InChIInChI=1S/C13H21N3O5/c1-9(2)12(17)21-8-10(20-3)4-6-16-7-5-11(15-19)14-13(16)18/h5,7,9-10,19H,4,6,8H2,1-3H3,(H,14,15,18)
InChIKeyFNTRBEADPFURCX-UHFFFAOYSA-N
MW299.33 g/mol
LogP0.65
Rot. Bonds8

About [4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-methoxybutyl] 2-methylpropanoate

[4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-methoxybutyl] 2-methylpropanoate (PubChem CID 153342163) has the molecular formula C13H21N3O5 and a molecular weight of 299.33 g/mol. Its IUPAC name is [4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-methoxybutyl] 2-methylpropanoate.

Molecular Properties

Compound Name[4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-methoxybutyl] 2-methylpropanoate
PubChem CID153342163
Molecular FormulaC13H21N3O5
Molecular Weight299.33 g/mol
Exact Mass299.15
IUPAC Name[4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-methoxybutyl] 2-methylpropanoate
SMILESCOC(CCn1ccc(NO)nc1=O)COC(=O)C(C)C
InChIInChI=1S/C13H21N3O5/c1-9(2)12(17)21-8-10(20-3)4-6-16-7-5-11(15-19)14-13(16)18/h5,7,9-10,19H,4,6,8H2,1-3H3,(H,14,15,18)
InChIKeyFNTRBEADPFURCX-UHFFFAOYSA-N
XLogP0.65
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-methoxybutyl] 2-methylpropanoate?
The IUPAC name of [4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-methoxybutyl] 2-methylpropanoate (CID 153342163) is [4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-methoxybutyl] 2-methylpropanoate.
What is the SMILES notation for [4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-methoxybutyl] 2-methylpropanoate?
The canonical SMILES for [4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-methoxybutyl] 2-methylpropanoate is COC(CCn1ccc(NO)nc1=O)COC(=O)C(C)C.
What is the InChIKey of [4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-methoxybutyl] 2-methylpropanoate?
The InChIKey is FNTRBEADPFURCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O5/c1-9(2)12(17)21-8-10(20-3)4-6-16-7-5-11(15-19)14-13(16)18/h5,7,9-10,19H,4,6,8H2,1-3H3,(H,14,15,18).
What are the key properties of [4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-methoxybutyl] 2-methylpropanoate?
[4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-methoxybutyl] 2-methylpropanoate has a molecular weight of 299.33 g/mol, XLogP of 0.65, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-methoxybutyl] 2-methylpropanoate is sourced from PubChem (CID 153342163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).