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

C13H19N3O4 — CID 65293412

IUPAC3-[1-(1-amino-1-oxopropan-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]-2-methylpropanoic acid
SMILESCc1nc(=O)n(C(C)C(N)=O)c(C)c1CC(C)C(=O)O
InChIInChI=1S/C13H19N3O4/c1-6(12(18)19)5-10-7(2)15-13(20)16(8(10)3)9(4)11(14)17/h6,9H,5H2,1-4H3,(H2,14,17)(H,18,19)
InChIKeyRBKWRNCDUYHYAP-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.17
Rot. Bonds5

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

3-[1-(1-amino-1-oxopropan-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]-2-methylpropanoic acid (PubChem CID 65293412) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[1-(1-amino-1-oxopropan-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1-(1-amino-1-oxopropan-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]-2-methylpropanoic acid
PubChem CID65293412
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name3-[1-(1-amino-1-oxopropan-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]-2-methylpropanoic acid
SMILESCc1nc(=O)n(C(C)C(N)=O)c(C)c1CC(C)C(=O)O
InChIInChI=1S/C13H19N3O4/c1-6(12(18)19)5-10-7(2)15-13(20)16(8(10)3)9(4)11(14)17/h6,9H,5H2,1-4H3,(H2,14,17)(H,18,19)
InChIKeyRBKWRNCDUYHYAP-UHFFFAOYSA-N
XLogP0.17
TPSA115.28 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 ≤ 50.17
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]-2-methylpropanoic acid?
The IUPAC name of 3-[1-(1-amino-1-oxopropan-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]-2-methylpropanoic acid (CID 65293412) is 3-[1-(1-amino-1-oxopropan-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1-(1-amino-1-oxopropan-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[1-(1-amino-1-oxopropan-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]-2-methylpropanoic acid is Cc1nc(=O)n(C(C)C(N)=O)c(C)c1CC(C)C(=O)O.
What is the InChIKey of 3-[1-(1-amino-1-oxopropan-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]-2-methylpropanoic acid?
The InChIKey is RBKWRNCDUYHYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-6(12(18)19)5-10-7(2)15-13(20)16(8(10)3)9(4)11(14)17/h6,9H,5H2,1-4H3,(H2,14,17)(H,18,19).
What are the key properties of 3-[1-(1-amino-1-oxopropan-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]-2-methylpropanoic acid?
3-[1-(1-amino-1-oxopropan-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]-2-methylpropanoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.17, 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]-2-methylpropanoic acid is sourced from PubChem (CID 65293412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).