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

C10H15N3O5 — CID 137013001

IUPAC3-methoxy-4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCOc1c(NCC(CC(=O)O)OC)nc[nH]c1=O
InChIInChI=1S/C10H15N3O5/c1-17-6(3-7(14)15)4-11-9-8(18-2)10(16)13-5-12-9/h5-6H,3-4H2,1-2H3,(H,14,15)(H2,11,12,13,16)
InChIKeyLZXNVJBIZXBVFM-UHFFFAOYSA-N
MW257.25 g/mol
LogP-0.32
Rot. Bonds7

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

3-methoxy-4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid (PubChem CID 137013001) has the molecular formula C10H15N3O5 and a molecular weight of 257.25 g/mol. Its IUPAC name is 3-methoxy-4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
PubChem CID137013001
Molecular FormulaC10H15N3O5
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name3-methoxy-4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCOc1c(NCC(CC(=O)O)OC)nc[nH]c1=O
InChIInChI=1S/C10H15N3O5/c1-17-6(3-7(14)15)4-11-9-8(18-2)10(16)13-5-12-9/h5-6H,3-4H2,1-2H3,(H,14,15)(H2,11,12,13,16)
InChIKeyLZXNVJBIZXBVFM-UHFFFAOYSA-N
XLogP-0.32
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The IUPAC name of 3-methoxy-4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid (CID 137013001) is 3-methoxy-4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid.
What is the SMILES notation for 3-methoxy-4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The canonical SMILES for 3-methoxy-4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid is COc1c(NCC(CC(=O)O)OC)nc[nH]c1=O.
What is the InChIKey of 3-methoxy-4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The InChIKey is LZXNVJBIZXBVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O5/c1-17-6(3-7(14)15)4-11-9-8(18-2)10(16)13-5-12-9/h5-6H,3-4H2,1-2H3,(H,14,15)(H2,11,12,13,16).
What are the key properties of 3-methoxy-4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
3-methoxy-4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid has a molecular weight of 257.25 g/mol, XLogP of -0.32, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 137013001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).