3-cyclopropyl-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid

C11H15N3O4 — CID 136948992

IUPAC3-cyclopropyl-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
SMILESCOc1c(NC(CC2CC2)C(=O)O)nc[nH]c1=O
InChIInChI=1S/C11H15N3O4/c1-18-8-9(12-5-13-10(8)15)14-7(11(16)17)4-6-2-3-6/h5-7H,2-4H2,1H3,(H,16,17)(H2,12,13,14,15)
InChIKeyXKLIRMZZBPQAMX-UHFFFAOYSA-N
MW253.26 g/mol
LogP0.44
Rot. Bonds6

About 3-cyclopropyl-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid

3-cyclopropyl-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid (PubChem CID 136948992) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is 3-cyclopropyl-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
PubChem CID136948992
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name3-cyclopropyl-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
SMILESCOc1c(NC(CC2CC2)C(=O)O)nc[nH]c1=O
InChIInChI=1S/C11H15N3O4/c1-18-8-9(12-5-13-10(8)15)14-7(11(16)17)4-6-2-3-6/h5-7H,2-4H2,1H3,(H,16,17)(H2,12,13,14,15)
InChIKeyXKLIRMZZBPQAMX-UHFFFAOYSA-N
XLogP0.44
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid?
The IUPAC name of 3-cyclopropyl-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid (CID 136948992) is 3-cyclopropyl-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid?
The canonical SMILES for 3-cyclopropyl-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid is COc1c(NC(CC2CC2)C(=O)O)nc[nH]c1=O.
What is the InChIKey of 3-cyclopropyl-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid?
The InChIKey is XKLIRMZZBPQAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-18-8-9(12-5-13-10(8)15)14-7(11(16)17)4-6-2-3-6/h5-7H,2-4H2,1H3,(H,16,17)(H2,12,13,14,15).
What are the key properties of 3-cyclopropyl-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid?
3-cyclopropyl-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid has a molecular weight of 253.26 g/mol, XLogP of 0.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid is sourced from PubChem (CID 136948992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).