5-methoxy-4-(4-methylpentoxy)-1H-pyrimidin-6-one

C11H18N2O3 — CID 103240473

IUPAC5-methoxy-4-(4-methylpentoxy)-1H-pyrimidin-6-one
SMILESCOc1c(OCCCC(C)C)nc[nH]c1=O
InChIInChI=1S/C11H18N2O3/c1-8(2)5-4-6-16-11-9(15-3)10(14)12-7-13-11/h7-8H,4-6H2,1-3H3,(H,12,13,14)
InChIKeyCULSSYHXJPFMIO-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.59
Rot. Bonds6

About 5-methoxy-4-(4-methylpentoxy)-1H-pyrimidin-6-one

5-methoxy-4-(4-methylpentoxy)-1H-pyrimidin-6-one (PubChem CID 103240473) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 5-methoxy-4-(4-methylpentoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methoxy-4-(4-methylpentoxy)-1H-pyrimidin-6-one
PubChem CID103240473
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name5-methoxy-4-(4-methylpentoxy)-1H-pyrimidin-6-one
SMILESCOc1c(OCCCC(C)C)nc[nH]c1=O
InChIInChI=1S/C11H18N2O3/c1-8(2)5-4-6-16-11-9(15-3)10(14)12-7-13-11/h7-8H,4-6H2,1-3H3,(H,12,13,14)
InChIKeyCULSSYHXJPFMIO-UHFFFAOYSA-N
XLogP1.59
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-methoxy-4-(4-methylpentoxy)-1H-pyrimidin-6-one?
The IUPAC name of 5-methoxy-4-(4-methylpentoxy)-1H-pyrimidin-6-one (CID 103240473) is 5-methoxy-4-(4-methylpentoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methoxy-4-(4-methylpentoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 5-methoxy-4-(4-methylpentoxy)-1H-pyrimidin-6-one is COc1c(OCCCC(C)C)nc[nH]c1=O.
What is the InChIKey of 5-methoxy-4-(4-methylpentoxy)-1H-pyrimidin-6-one?
The InChIKey is CULSSYHXJPFMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-8(2)5-4-6-16-11-9(15-3)10(14)12-7-13-11/h7-8H,4-6H2,1-3H3,(H,12,13,14).
What are the key properties of 5-methoxy-4-(4-methylpentoxy)-1H-pyrimidin-6-one?
5-methoxy-4-(4-methylpentoxy)-1H-pyrimidin-6-one has a molecular weight of 226.28 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-(4-methylpentoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 103240473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).