7-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid

C12H19N3O4 — CID 136958388

IUPAC7-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid
SMILESCOc1c(NCCCCCCC(=O)O)nc[nH]c1=O
InChIInChI=1S/C12H19N3O4/c1-19-10-11(14-8-15-12(10)18)13-7-5-3-2-4-6-9(16)17/h8H,2-7H2,1H3,(H,16,17)(H2,13,14,15,18)
InChIKeyCESYOFQLVNJAHD-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.23
Rot. Bonds9

About 7-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid

7-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid (PubChem CID 136958388) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 7-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid
PubChem CID136958388
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name7-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid
SMILESCOc1c(NCCCCCCC(=O)O)nc[nH]c1=O
InChIInChI=1S/C12H19N3O4/c1-19-10-11(14-8-15-12(10)18)13-7-5-3-2-4-6-9(16)17/h8H,2-7H2,1H3,(H,16,17)(H2,13,14,15,18)
InChIKeyCESYOFQLVNJAHD-UHFFFAOYSA-N
XLogP1.23
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid?
The IUPAC name of 7-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid (CID 136958388) is 7-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid.
What is the SMILES notation for 7-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid?
The canonical SMILES for 7-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid is COc1c(NCCCCCCC(=O)O)nc[nH]c1=O.
What is the InChIKey of 7-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid?
The InChIKey is CESYOFQLVNJAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-19-10-11(14-8-15-12(10)18)13-7-5-3-2-4-6-9(16)17/h8H,2-7H2,1H3,(H,16,17)(H2,13,14,15,18).
What are the key properties of 7-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid?
7-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid has a molecular weight of 269.30 g/mol, XLogP of 1.23, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid is sourced from PubChem (CID 136958388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).