methyl 4-(6-oxopyrimidin-1-yl)butanoate

C9H12N2O3 — CID 63770581

IUPACmethyl 4-(6-oxopyrimidin-1-yl)butanoate
SMILESCOC(=O)CCCn1cnccc1=O
InChIInChI=1S/C9H12N2O3/c1-14-9(13)3-2-6-11-7-10-5-4-8(11)12/h4-5,7H,2-3,6H2,1H3
InChIKeyINKOJUAOPJUGIH-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.20
Rot. Bonds4

About methyl 4-(6-oxopyrimidin-1-yl)butanoate

methyl 4-(6-oxopyrimidin-1-yl)butanoate (PubChem CID 63770581) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is methyl 4-(6-oxopyrimidin-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(6-oxopyrimidin-1-yl)butanoate
PubChem CID63770581
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Namemethyl 4-(6-oxopyrimidin-1-yl)butanoate
SMILESCOC(=O)CCCn1cnccc1=O
InChIInChI=1S/C9H12N2O3/c1-14-9(13)3-2-6-11-7-10-5-4-8(11)12/h4-5,7H,2-3,6H2,1H3
InChIKeyINKOJUAOPJUGIH-UHFFFAOYSA-N
XLogP0.20
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-oxopyrimidin-1-yl)butanoate?
The IUPAC name of methyl 4-(6-oxopyrimidin-1-yl)butanoate (CID 63770581) is methyl 4-(6-oxopyrimidin-1-yl)butanoate.
What is the SMILES notation for methyl 4-(6-oxopyrimidin-1-yl)butanoate?
The canonical SMILES for methyl 4-(6-oxopyrimidin-1-yl)butanoate is COC(=O)CCCn1cnccc1=O.
What is the InChIKey of methyl 4-(6-oxopyrimidin-1-yl)butanoate?
The InChIKey is INKOJUAOPJUGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-14-9(13)3-2-6-11-7-10-5-4-8(11)12/h4-5,7H,2-3,6H2,1H3.
What are the key properties of methyl 4-(6-oxopyrimidin-1-yl)butanoate?
methyl 4-(6-oxopyrimidin-1-yl)butanoate has a molecular weight of 196.21 g/mol, XLogP of 0.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-oxopyrimidin-1-yl)butanoate is sourced from PubChem (CID 63770581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).