5-(cycloheptyliminomethyl)-6-hydroxy-1H-pyrimidine-2,4-dione

C12H17N3O3 — CID 4830187

IUPAC5-(cycloheptyliminomethyl)-6-hydroxy-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(O)c(/C=N/C2CCCCCC2)c(=O)[nH]1
InChIInChI=1S/C12H17N3O3/c16-10-9(11(17)15-12(18)14-10)7-13-8-5-3-1-2-4-6-8/h7-8H,1-6H2,(H3,14,15,16,17,18)/b13-7+
InChIKeyCYMKFDRIEPWOFR-NTUHNPAUSA-N
MW251.29 g/mol
LogP0.91
Rot. Bonds2

About 5-(cycloheptyliminomethyl)-6-hydroxy-1H-pyrimidine-2,4-dione

5-(cycloheptyliminomethyl)-6-hydroxy-1H-pyrimidine-2,4-dione (PubChem CID 4830187) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 5-(cycloheptyliminomethyl)-6-hydroxy-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(cycloheptyliminomethyl)-6-hydroxy-1H-pyrimidine-2,4-dione
PubChem CID4830187
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name5-(cycloheptyliminomethyl)-6-hydroxy-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(O)c(/C=N/C2CCCCCC2)c(=O)[nH]1
InChIInChI=1S/C12H17N3O3/c16-10-9(11(17)15-12(18)14-10)7-13-8-5-3-1-2-4-6-8/h7-8H,1-6H2,(H3,14,15,16,17,18)/b13-7+
InChIKeyCYMKFDRIEPWOFR-NTUHNPAUSA-N
XLogP0.91
TPSA98.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(cycloheptyliminomethyl)-6-hydroxy-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-(cycloheptyliminomethyl)-6-hydroxy-1H-pyrimidine-2,4-dione (CID 4830187) is 5-(cycloheptyliminomethyl)-6-hydroxy-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-(cycloheptyliminomethyl)-6-hydroxy-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-(cycloheptyliminomethyl)-6-hydroxy-1H-pyrimidine-2,4-dione is O=c1[nH]c(O)c(/C=N/C2CCCCCC2)c(=O)[nH]1.
What is the InChIKey of 5-(cycloheptyliminomethyl)-6-hydroxy-1H-pyrimidine-2,4-dione?
The InChIKey is CYMKFDRIEPWOFR-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H17N3O3/c16-10-9(11(17)15-12(18)14-10)7-13-8-5-3-1-2-4-6-8/h7-8H,1-6H2,(H3,14,15,16,17,18)/b13-7+.
What are the key properties of 5-(cycloheptyliminomethyl)-6-hydroxy-1H-pyrimidine-2,4-dione?
5-(cycloheptyliminomethyl)-6-hydroxy-1H-pyrimidine-2,4-dione has a molecular weight of 251.29 g/mol, XLogP of 0.91, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cycloheptyliminomethyl)-6-hydroxy-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 4830187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).