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

C13H21N3O3 — CID 3828377

IUPAC6-hydroxy-5-(octyliminomethyl)-1H-pyrimidine-2,4-dione
SMILESCCCCCCCC/N=C/c1c(O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C13H21N3O3/c1-2-3-4-5-6-7-8-14-9-10-11(17)15-13(19)16-12(10)18/h9H,2-8H2,1H3,(H3,15,16,17,18,19)/b14-9+
InChIKeyXRFUYRUFMSBTQG-NTEUORMPSA-N
MW267.33 g/mol
LogP1.55
Rot. Bonds8

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

6-hydroxy-5-(octyliminomethyl)-1H-pyrimidine-2,4-dione (PubChem CID 3828377) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 6-hydroxy-5-(octyliminomethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-5-(octyliminomethyl)-1H-pyrimidine-2,4-dione
PubChem CID3828377
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name6-hydroxy-5-(octyliminomethyl)-1H-pyrimidine-2,4-dione
SMILESCCCCCCCC/N=C/c1c(O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C13H21N3O3/c1-2-3-4-5-6-7-8-14-9-10-11(17)15-13(19)16-12(10)18/h9H,2-8H2,1H3,(H3,15,16,17,18,19)/b14-9+
InChIKeyXRFUYRUFMSBTQG-NTEUORMPSA-N
XLogP1.55
TPSA98.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-(octyliminomethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-5-(octyliminomethyl)-1H-pyrimidine-2,4-dione (CID 3828377) is 6-hydroxy-5-(octyliminomethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-5-(octyliminomethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-5-(octyliminomethyl)-1H-pyrimidine-2,4-dione is CCCCCCCC/N=C/c1c(O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 6-hydroxy-5-(octyliminomethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is XRFUYRUFMSBTQG-NTEUORMPSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-2-3-4-5-6-7-8-14-9-10-11(17)15-13(19)16-12(10)18/h9H,2-8H2,1H3,(H3,15,16,17,18,19)/b14-9+.
What are the key properties of 6-hydroxy-5-(octyliminomethyl)-1H-pyrimidine-2,4-dione?
6-hydroxy-5-(octyliminomethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 267.33 g/mol, XLogP of 1.55, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-(octyliminomethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 3828377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).