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

C11H17N3O3 — CID 597773

IUPAC6-hydroxy-5-(4-methylpentyliminomethyl)-1H-pyrimidine-2,4-dione
SMILESCC(C)CCC/N=C/c1c(O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C11H17N3O3/c1-7(2)4-3-5-12-6-8-9(15)13-11(17)14-10(8)16/h6-7H,3-5H2,1-2H3,(H3,13,14,15,16,17)/b12-6+
InChIKeyPIQVQFQJXYFBPH-WUXMJOGZSA-N
MW239.27 g/mol
LogP0.62
Rot. Bonds5

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

6-hydroxy-5-(4-methylpentyliminomethyl)-1H-pyrimidine-2,4-dione (PubChem CID 597773) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 6-hydroxy-5-(4-methylpentyliminomethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-5-(4-methylpentyliminomethyl)-1H-pyrimidine-2,4-dione
PubChem CID597773
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name6-hydroxy-5-(4-methylpentyliminomethyl)-1H-pyrimidine-2,4-dione
SMILESCC(C)CCC/N=C/c1c(O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C11H17N3O3/c1-7(2)4-3-5-12-6-8-9(15)13-11(17)14-10(8)16/h6-7H,3-5H2,1-2H3,(H3,13,14,15,16,17)/b12-6+
InChIKeyPIQVQFQJXYFBPH-WUXMJOGZSA-N
XLogP0.62
TPSA98.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.62
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-(4-methylpentyliminomethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-5-(4-methylpentyliminomethyl)-1H-pyrimidine-2,4-dione (CID 597773) is 6-hydroxy-5-(4-methylpentyliminomethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-5-(4-methylpentyliminomethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-5-(4-methylpentyliminomethyl)-1H-pyrimidine-2,4-dione is CC(C)CCC/N=C/c1c(O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 6-hydroxy-5-(4-methylpentyliminomethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is PIQVQFQJXYFBPH-WUXMJOGZSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-7(2)4-3-5-12-6-8-9(15)13-11(17)14-10(8)16/h6-7H,3-5H2,1-2H3,(H3,13,14,15,16,17)/b12-6+.
What are the key properties of 6-hydroxy-5-(4-methylpentyliminomethyl)-1H-pyrimidine-2,4-dione?
6-hydroxy-5-(4-methylpentyliminomethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 239.27 g/mol, XLogP of 0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-(4-methylpentyliminomethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 597773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).