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

C12H17N3O4 — CID 43545795

IUPAC3-[1-(1-amino-1-oxopropan-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
SMILESCc1nc(=O)n(C(C)C(N)=O)c(C)c1CCC(=O)O
InChIInChI=1S/C12H17N3O4/c1-6-9(4-5-10(16)17)7(2)15(12(19)14-6)8(3)11(13)18/h8H,4-5H2,1-3H3,(H2,13,18)(H,16,17)
InChIKeyVHLMBBJJMZHRGM-UHFFFAOYSA-N
MW267.28 g/mol
LogP-0.08
Rot. Bonds5

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

3-[1-(1-amino-1-oxopropan-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid (PubChem CID 43545795) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-[1-(1-amino-1-oxopropan-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(1-amino-1-oxopropan-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
PubChem CID43545795
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name3-[1-(1-amino-1-oxopropan-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
SMILESCc1nc(=O)n(C(C)C(N)=O)c(C)c1CCC(=O)O
InChIInChI=1S/C12H17N3O4/c1-6-9(4-5-10(16)17)7(2)15(12(19)14-6)8(3)11(13)18/h8H,4-5H2,1-3H3,(H2,13,18)(H,16,17)
InChIKeyVHLMBBJJMZHRGM-UHFFFAOYSA-N
XLogP-0.08
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-amino-1-oxopropan-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[1-(1-amino-1-oxopropan-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid (CID 43545795) is 3-[1-(1-amino-1-oxopropan-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[1-(1-amino-1-oxopropan-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[1-(1-amino-1-oxopropan-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid is Cc1nc(=O)n(C(C)C(N)=O)c(C)c1CCC(=O)O.
What is the InChIKey of 3-[1-(1-amino-1-oxopropan-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid?
The InChIKey is VHLMBBJJMZHRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-6-9(4-5-10(16)17)7(2)15(12(19)14-6)8(3)11(13)18/h8H,4-5H2,1-3H3,(H2,13,18)(H,16,17).
What are the key properties of 3-[1-(1-amino-1-oxopropan-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid?
3-[1-(1-amino-1-oxopropan-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid has a molecular weight of 267.28 g/mol, XLogP of -0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-amino-1-oxopropan-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 43545795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).