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

C14H22N2O3 — CID 62691847

IUPAC3-[4,6-dimethyl-1-(2-methylbutyl)-2-oxopyrimidin-5-yl]propanoic acid
SMILESCCC(C)Cn1c(C)c(CCC(=O)O)c(C)nc1=O
InChIInChI=1S/C14H22N2O3/c1-5-9(2)8-16-11(4)12(6-7-13(17)18)10(3)15-14(16)19/h9H,5-8H2,1-4H3,(H,17,18)
InChIKeyLRLPZNDOIPTSJE-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.92
Rot. Bonds6

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

3-[4,6-dimethyl-1-(2-methylbutyl)-2-oxopyrimidin-5-yl]propanoic acid (PubChem CID 62691847) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-[4,6-dimethyl-1-(2-methylbutyl)-2-oxopyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[4,6-dimethyl-1-(2-methylbutyl)-2-oxopyrimidin-5-yl]propanoic acid
PubChem CID62691847
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name3-[4,6-dimethyl-1-(2-methylbutyl)-2-oxopyrimidin-5-yl]propanoic acid
SMILESCCC(C)Cn1c(C)c(CCC(=O)O)c(C)nc1=O
InChIInChI=1S/C14H22N2O3/c1-5-9(2)8-16-11(4)12(6-7-13(17)18)10(3)15-14(16)19/h9H,5-8H2,1-4H3,(H,17,18)
InChIKeyLRLPZNDOIPTSJE-UHFFFAOYSA-N
XLogP1.92
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4,6-dimethyl-1-(2-methylbutyl)-2-oxopyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[4,6-dimethyl-1-(2-methylbutyl)-2-oxopyrimidin-5-yl]propanoic acid (CID 62691847) is 3-[4,6-dimethyl-1-(2-methylbutyl)-2-oxopyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[4,6-dimethyl-1-(2-methylbutyl)-2-oxopyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[4,6-dimethyl-1-(2-methylbutyl)-2-oxopyrimidin-5-yl]propanoic acid is CCC(C)Cn1c(C)c(CCC(=O)O)c(C)nc1=O.
What is the InChIKey of 3-[4,6-dimethyl-1-(2-methylbutyl)-2-oxopyrimidin-5-yl]propanoic acid?
The InChIKey is LRLPZNDOIPTSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-5-9(2)8-16-11(4)12(6-7-13(17)18)10(3)15-14(16)19/h9H,5-8H2,1-4H3,(H,17,18).
What are the key properties of 3-[4,6-dimethyl-1-(2-methylbutyl)-2-oxopyrimidin-5-yl]propanoic acid?
3-[4,6-dimethyl-1-(2-methylbutyl)-2-oxopyrimidin-5-yl]propanoic acid has a molecular weight of 266.34 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-dimethyl-1-(2-methylbutyl)-2-oxopyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 62691847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).