2-[4,6-dimethyl-1-[3-(methylamino)-3-oxopropyl]-2-oxopyrimidin-5-yl]propanoic acid

C13H19N3O4 — CID 62095187

IUPAC2-[4,6-dimethyl-1-[3-(methylamino)-3-oxopropyl]-2-oxopyrimidin-5-yl]propanoic acid
SMILESCNC(=O)CCn1c(C)c(C(C)C(=O)O)c(C)nc1=O
InChIInChI=1S/C13H19N3O4/c1-7(12(18)19)11-8(2)15-13(20)16(9(11)3)6-5-10(17)14-4/h7H,5-6H2,1-4H3,(H,14,17)(H,18,19)
InChIKeyOBPJFAHGEOIWKD-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.18
Rot. Bonds5

About 2-[4,6-dimethyl-1-[3-(methylamino)-3-oxopropyl]-2-oxopyrimidin-5-yl]propanoic acid

2-[4,6-dimethyl-1-[3-(methylamino)-3-oxopropyl]-2-oxopyrimidin-5-yl]propanoic acid (PubChem CID 62095187) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[4,6-dimethyl-1-[3-(methylamino)-3-oxopropyl]-2-oxopyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[4,6-dimethyl-1-[3-(methylamino)-3-oxopropyl]-2-oxopyrimidin-5-yl]propanoic acid
PubChem CID62095187
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name2-[4,6-dimethyl-1-[3-(methylamino)-3-oxopropyl]-2-oxopyrimidin-5-yl]propanoic acid
SMILESCNC(=O)CCn1c(C)c(C(C)C(=O)O)c(C)nc1=O
InChIInChI=1S/C13H19N3O4/c1-7(12(18)19)11-8(2)15-13(20)16(9(11)3)6-5-10(17)14-4/h7H,5-6H2,1-4H3,(H,14,17)(H,18,19)
InChIKeyOBPJFAHGEOIWKD-UHFFFAOYSA-N
XLogP0.18
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4,6-dimethyl-1-[3-(methylamino)-3-oxopropyl]-2-oxopyrimidin-5-yl]propanoic acid?
The IUPAC name of 2-[4,6-dimethyl-1-[3-(methylamino)-3-oxopropyl]-2-oxopyrimidin-5-yl]propanoic acid (CID 62095187) is 2-[4,6-dimethyl-1-[3-(methylamino)-3-oxopropyl]-2-oxopyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 2-[4,6-dimethyl-1-[3-(methylamino)-3-oxopropyl]-2-oxopyrimidin-5-yl]propanoic acid?
The canonical SMILES for 2-[4,6-dimethyl-1-[3-(methylamino)-3-oxopropyl]-2-oxopyrimidin-5-yl]propanoic acid is CNC(=O)CCn1c(C)c(C(C)C(=O)O)c(C)nc1=O.
What is the InChIKey of 2-[4,6-dimethyl-1-[3-(methylamino)-3-oxopropyl]-2-oxopyrimidin-5-yl]propanoic acid?
The InChIKey is OBPJFAHGEOIWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-7(12(18)19)11-8(2)15-13(20)16(9(11)3)6-5-10(17)14-4/h7H,5-6H2,1-4H3,(H,14,17)(H,18,19).
What are the key properties of 2-[4,6-dimethyl-1-[3-(methylamino)-3-oxopropyl]-2-oxopyrimidin-5-yl]propanoic acid?
2-[4,6-dimethyl-1-[3-(methylamino)-3-oxopropyl]-2-oxopyrimidin-5-yl]propanoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-dimethyl-1-[3-(methylamino)-3-oxopropyl]-2-oxopyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 62095187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).