methyl 2-acetamido-3-(2-oxopyrimidin-1-yl)propanoate

C10H13N3O4 — CID 65442416

IUPACmethyl 2-acetamido-3-(2-oxopyrimidin-1-yl)propanoate
SMILESCOC(=O)C(Cn1cccnc1=O)NC(C)=O
InChIInChI=1S/C10H13N3O4/c1-7(14)12-8(9(15)17-2)6-13-5-3-4-11-10(13)16/h3-5,8H,6H2,1-2H3,(H,12,14)
InChIKeyUSMKFAYXPWIIHG-UHFFFAOYSA-N
MW239.23 g/mol
LogP-1.08
Rot. Bonds4

About methyl 2-acetamido-3-(2-oxopyrimidin-1-yl)propanoate

methyl 2-acetamido-3-(2-oxopyrimidin-1-yl)propanoate (PubChem CID 65442416) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is methyl 2-acetamido-3-(2-oxopyrimidin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(2-oxopyrimidin-1-yl)propanoate
PubChem CID65442416
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Namemethyl 2-acetamido-3-(2-oxopyrimidin-1-yl)propanoate
SMILESCOC(=O)C(Cn1cccnc1=O)NC(C)=O
InChIInChI=1S/C10H13N3O4/c1-7(14)12-8(9(15)17-2)6-13-5-3-4-11-10(13)16/h3-5,8H,6H2,1-2H3,(H,12,14)
InChIKeyUSMKFAYXPWIIHG-UHFFFAOYSA-N
XLogP-1.08
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-1.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(2-oxopyrimidin-1-yl)propanoate?
The IUPAC name of methyl 2-acetamido-3-(2-oxopyrimidin-1-yl)propanoate (CID 65442416) is methyl 2-acetamido-3-(2-oxopyrimidin-1-yl)propanoate.
What is the SMILES notation for methyl 2-acetamido-3-(2-oxopyrimidin-1-yl)propanoate?
The canonical SMILES for methyl 2-acetamido-3-(2-oxopyrimidin-1-yl)propanoate is COC(=O)C(Cn1cccnc1=O)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(2-oxopyrimidin-1-yl)propanoate?
The InChIKey is USMKFAYXPWIIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4/c1-7(14)12-8(9(15)17-2)6-13-5-3-4-11-10(13)16/h3-5,8H,6H2,1-2H3,(H,12,14).
What are the key properties of methyl 2-acetamido-3-(2-oxopyrimidin-1-yl)propanoate?
methyl 2-acetamido-3-(2-oxopyrimidin-1-yl)propanoate has a molecular weight of 239.23 g/mol, XLogP of -1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(2-oxopyrimidin-1-yl)propanoate is sourced from PubChem (CID 65442416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).