5-dodecyl-4-methyl-1H-pyrimidin-6-one

C17H30N2O — CID 135854966

IUPAC5-dodecyl-4-methyl-1H-pyrimidin-6-one
SMILESCCCCCCCCCCCCc1c(C)nc[nH]c1=O
InChIInChI=1S/C17H30N2O/c1-3-4-5-6-7-8-9-10-11-12-13-16-15(2)18-14-19-17(16)20/h14H,3-13H2,1-2H3,(H,18,19,20)
InChIKeyKMKURCSWXPDGSU-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.54
Rot. Bonds11

About 5-dodecyl-4-methyl-1H-pyrimidin-6-one

5-dodecyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 135854966) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is 5-dodecyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-dodecyl-4-methyl-1H-pyrimidin-6-one
PubChem CID135854966
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC Name5-dodecyl-4-methyl-1H-pyrimidin-6-one
SMILESCCCCCCCCCCCCc1c(C)nc[nH]c1=O
InChIInChI=1S/C17H30N2O/c1-3-4-5-6-7-8-9-10-11-12-13-16-15(2)18-14-19-17(16)20/h14H,3-13H2,1-2H3,(H,18,19,20)
InChIKeyKMKURCSWXPDGSU-UHFFFAOYSA-N
XLogP4.54
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-dodecyl-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-dodecyl-4-methyl-1H-pyrimidin-6-one (CID 135854966) is 5-dodecyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-dodecyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-dodecyl-4-methyl-1H-pyrimidin-6-one is CCCCCCCCCCCCc1c(C)nc[nH]c1=O.
What is the InChIKey of 5-dodecyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is KMKURCSWXPDGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O/c1-3-4-5-6-7-8-9-10-11-12-13-16-15(2)18-14-19-17(16)20/h14H,3-13H2,1-2H3,(H,18,19,20).
What are the key properties of 5-dodecyl-4-methyl-1H-pyrimidin-6-one?
5-dodecyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 278.44 g/mol, XLogP of 4.54, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dodecyl-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135854966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).