butyl 2-(5-amino-2-methyl-6-oxopyrimidin-1-yl)acetate

C11H17N3O3 — CID 175993632

IUPACbutyl 2-(5-amino-2-methyl-6-oxopyrimidin-1-yl)acetate
SMILESCCCCOC(=O)Cn1c(C)ncc(N)c1=O
InChIInChI=1S/C11H17N3O3/c1-3-4-5-17-10(15)7-14-8(2)13-6-9(12)11(14)16/h6H,3-5,7,12H2,1-2H3
InChIKeyOVPDDRDCYXADDP-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.48
Rot. Bonds5

About butyl 2-(5-amino-2-methyl-6-oxopyrimidin-1-yl)acetate

butyl 2-(5-amino-2-methyl-6-oxopyrimidin-1-yl)acetate (PubChem CID 175993632) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is butyl 2-(5-amino-2-methyl-6-oxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(5-amino-2-methyl-6-oxopyrimidin-1-yl)acetate
PubChem CID175993632
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Namebutyl 2-(5-amino-2-methyl-6-oxopyrimidin-1-yl)acetate
SMILESCCCCOC(=O)Cn1c(C)ncc(N)c1=O
InChIInChI=1S/C11H17N3O3/c1-3-4-5-17-10(15)7-14-8(2)13-6-9(12)11(14)16/h6H,3-5,7,12H2,1-2H3
InChIKeyOVPDDRDCYXADDP-UHFFFAOYSA-N
XLogP0.48
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.48
H-Bond Donors ≤ 51
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 butyl 2-(5-amino-2-methyl-6-oxopyrimidin-1-yl)acetate?
The IUPAC name of butyl 2-(5-amino-2-methyl-6-oxopyrimidin-1-yl)acetate (CID 175993632) is butyl 2-(5-amino-2-methyl-6-oxopyrimidin-1-yl)acetate.
What is the SMILES notation for butyl 2-(5-amino-2-methyl-6-oxopyrimidin-1-yl)acetate?
The canonical SMILES for butyl 2-(5-amino-2-methyl-6-oxopyrimidin-1-yl)acetate is CCCCOC(=O)Cn1c(C)ncc(N)c1=O.
What is the InChIKey of butyl 2-(5-amino-2-methyl-6-oxopyrimidin-1-yl)acetate?
The InChIKey is OVPDDRDCYXADDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-3-4-5-17-10(15)7-14-8(2)13-6-9(12)11(14)16/h6H,3-5,7,12H2,1-2H3.
What are the key properties of butyl 2-(5-amino-2-methyl-6-oxopyrimidin-1-yl)acetate?
butyl 2-(5-amino-2-methyl-6-oxopyrimidin-1-yl)acetate has a molecular weight of 239.27 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(5-amino-2-methyl-6-oxopyrimidin-1-yl)acetate is sourced from PubChem (CID 175993632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).