3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-methylamino]propanoic acid

C13H19N3O4 — CID 135968124

IUPAC3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-methylamino]propanoic acid
SMILESCc1nc(C)c(CCC(=O)N(C)CCC(=O)O)c(=O)[nH]1
InChIInChI=1S/C13H19N3O4/c1-8-10(13(20)15-9(2)14-8)4-5-11(17)16(3)7-6-12(18)19/h4-7H2,1-3H3,(H,18,19)(H,14,15,20)
InChIKeyORPHMMPRFWVBNY-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.25
Rot. Bonds6

About 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-methylamino]propanoic acid

3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-methylamino]propanoic acid (PubChem CID 135968124) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-methylamino]propanoic acid
PubChem CID135968124
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-methylamino]propanoic acid
SMILESCc1nc(C)c(CCC(=O)N(C)CCC(=O)O)c(=O)[nH]1
InChIInChI=1S/C13H19N3O4/c1-8-10(13(20)15-9(2)14-8)4-5-11(17)16(3)7-6-12(18)19/h4-7H2,1-3H3,(H,18,19)(H,14,15,20)
InChIKeyORPHMMPRFWVBNY-UHFFFAOYSA-N
XLogP0.25
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-methylamino]propanoic acid?
The IUPAC name of 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-methylamino]propanoic acid (CID 135968124) is 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-methylamino]propanoic acid is Cc1nc(C)c(CCC(=O)N(C)CCC(=O)O)c(=O)[nH]1.
What is the InChIKey of 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-methylamino]propanoic acid?
The InChIKey is ORPHMMPRFWVBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-8-10(13(20)15-9(2)14-8)4-5-11(17)16(3)7-6-12(18)19/h4-7H2,1-3H3,(H,18,19)(H,14,15,20).
What are the key properties of 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-methylamino]propanoic acid?
3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-methylamino]propanoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-methylamino]propanoic acid is sourced from PubChem (CID 135968124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).