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

C9H13N3O5 — CID 136675616

IUPAC2-methoxy-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
SMILESCOc1c(NCC(OC)C(=O)O)nc[nH]c1=O
InChIInChI=1S/C9H13N3O5/c1-16-5(9(14)15)3-10-7-6(17-2)8(13)12-4-11-7/h4-5H,3H2,1-2H3,(H,14,15)(H2,10,11,12,13)
InChIKeySQMOCBJPDKWIMY-UHFFFAOYSA-N
MW243.22 g/mol
LogP-0.71
Rot. Bonds6

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

2-methoxy-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid (PubChem CID 136675616) has the molecular formula C9H13N3O5 and a molecular weight of 243.22 g/mol. Its IUPAC name is 2-methoxy-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-methoxy-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
PubChem CID136675616
Molecular FormulaC9H13N3O5
Molecular Weight243.22 g/mol
Exact Mass243.09
IUPAC Name2-methoxy-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
SMILESCOc1c(NCC(OC)C(=O)O)nc[nH]c1=O
InChIInChI=1S/C9H13N3O5/c1-16-5(9(14)15)3-10-7-6(17-2)8(13)12-4-11-7/h4-5H,3H2,1-2H3,(H,14,15)(H2,10,11,12,13)
InChIKeySQMOCBJPDKWIMY-UHFFFAOYSA-N
XLogP-0.71
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid?
The IUPAC name of 2-methoxy-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid (CID 136675616) is 2-methoxy-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid.
What is the SMILES notation for 2-methoxy-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid?
The canonical SMILES for 2-methoxy-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid is COc1c(NCC(OC)C(=O)O)nc[nH]c1=O.
What is the InChIKey of 2-methoxy-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid?
The InChIKey is SQMOCBJPDKWIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O5/c1-16-5(9(14)15)3-10-7-6(17-2)8(13)12-4-11-7/h4-5H,3H2,1-2H3,(H,14,15)(H2,10,11,12,13).
What are the key properties of 2-methoxy-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid?
2-methoxy-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid has a molecular weight of 243.22 g/mol, XLogP of -0.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid is sourced from PubChem (CID 136675616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).