4-methoxy-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid

C12H19N3O4 — CID 136958756

IUPAC4-methoxy-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCOCCC(Nc1cc(=O)[nH]c(C(C)C)n1)C(=O)O
InChIInChI=1S/C12H19N3O4/c1-7(2)11-14-9(6-10(16)15-11)13-8(12(17)18)4-5-19-3/h6-8H,4-5H2,1-3H3,(H,17,18)(H2,13,14,15,16)
InChIKeyURPYOPBRHZUOQE-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.79
Rot. Bonds7

About 4-methoxy-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid

4-methoxy-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid (PubChem CID 136958756) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-methoxy-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid
PubChem CID136958756
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name4-methoxy-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCOCCC(Nc1cc(=O)[nH]c(C(C)C)n1)C(=O)O
InChIInChI=1S/C12H19N3O4/c1-7(2)11-14-9(6-10(16)15-11)13-8(12(17)18)4-5-19-3/h6-8H,4-5H2,1-3H3,(H,17,18)(H2,13,14,15,16)
InChIKeyURPYOPBRHZUOQE-UHFFFAOYSA-N
XLogP0.79
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid?
The IUPAC name of 4-methoxy-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid (CID 136958756) is 4-methoxy-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid.
What is the SMILES notation for 4-methoxy-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid?
The canonical SMILES for 4-methoxy-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid is COCCC(Nc1cc(=O)[nH]c(C(C)C)n1)C(=O)O.
What is the InChIKey of 4-methoxy-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid?
The InChIKey is URPYOPBRHZUOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-7(2)11-14-9(6-10(16)15-11)13-8(12(17)18)4-5-19-3/h6-8H,4-5H2,1-3H3,(H,17,18)(H2,13,14,15,16).
What are the key properties of 4-methoxy-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid?
4-methoxy-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid has a molecular weight of 269.30 g/mol, XLogP of 0.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 136958756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).