2-dodecoxy-4-methyl-1H-pyrimidin-6-one

C17H30N2O2 — CID 135803821

IUPAC2-dodecoxy-4-methyl-1H-pyrimidin-6-one
SMILESCCCCCCCCCCCCOc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C17H30N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-21-17-18-15(2)14-16(20)19-17/h14H,3-13H2,1-2H3,(H,18,19,20)
InChIKeyVUTMMWSZWICTSW-UHFFFAOYSA-N
MW294.44 g/mol
LogP4.38
Rot. Bonds12

About 2-dodecoxy-4-methyl-1H-pyrimidin-6-one

2-dodecoxy-4-methyl-1H-pyrimidin-6-one (PubChem CID 135803821) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 2-dodecoxy-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-dodecoxy-4-methyl-1H-pyrimidin-6-one
PubChem CID135803821
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Name2-dodecoxy-4-methyl-1H-pyrimidin-6-one
SMILESCCCCCCCCCCCCOc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C17H30N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-21-17-18-15(2)14-16(20)19-17/h14H,3-13H2,1-2H3,(H,18,19,20)
InChIKeyVUTMMWSZWICTSW-UHFFFAOYSA-N
XLogP4.38
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-n-Butoxy-4-hydroxy-6-methylpyrimidine
CID 137182906
2-cyclohexyloxy-4-methyl-1H-pyrimidin-6-one
CID 135803831

Frequently Asked Questions

What is the IUPAC name of 2-dodecoxy-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-dodecoxy-4-methyl-1H-pyrimidin-6-one (CID 135803821) is 2-dodecoxy-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-dodecoxy-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-dodecoxy-4-methyl-1H-pyrimidin-6-one is CCCCCCCCCCCCOc1nc(C)cc(=O)[nH]1.
What is the InChIKey of 2-dodecoxy-4-methyl-1H-pyrimidin-6-one?
The InChIKey is VUTMMWSZWICTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-21-17-18-15(2)14-16(20)19-17/h14H,3-13H2,1-2H3,(H,18,19,20).
What are the key properties of 2-dodecoxy-4-methyl-1H-pyrimidin-6-one?
2-dodecoxy-4-methyl-1H-pyrimidin-6-one has a molecular weight of 294.44 g/mol, XLogP of 4.38, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecoxy-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135803821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).