2-dodecan-5-yl-3-methylpyrimidin-4-one

C17H30N2O — CID 166968079

IUPAC2-dodecan-5-yl-3-methylpyrimidin-4-one
SMILESCCCCCCCC(CCCC)c1nccc(=O)n1C
InChIInChI=1S/C17H30N2O/c1-4-6-8-9-10-12-15(11-7-5-2)17-18-14-13-16(20)19(17)3/h13-15H,4-12H2,1-3H3
InChIKeyRCHLOZDLNCARCN-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.41
Rot. Bonds10

About 2-dodecan-5-yl-3-methylpyrimidin-4-one

2-dodecan-5-yl-3-methylpyrimidin-4-one (PubChem CID 166968079) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is 2-dodecan-5-yl-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-dodecan-5-yl-3-methylpyrimidin-4-one
PubChem CID166968079
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC Name2-dodecan-5-yl-3-methylpyrimidin-4-one
SMILESCCCCCCCC(CCCC)c1nccc(=O)n1C
InChIInChI=1S/C17H30N2O/c1-4-6-8-9-10-12-15(11-7-5-2)17-18-14-13-16(20)19(17)3/h13-15H,4-12H2,1-3H3
InChIKeyRCHLOZDLNCARCN-UHFFFAOYSA-N
XLogP4.41
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-dodecan-5-yl-3-methylpyrimidin-4-one?
The IUPAC name of 2-dodecan-5-yl-3-methylpyrimidin-4-one (CID 166968079) is 2-dodecan-5-yl-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-dodecan-5-yl-3-methylpyrimidin-4-one?
The canonical SMILES for 2-dodecan-5-yl-3-methylpyrimidin-4-one is CCCCCCCC(CCCC)c1nccc(=O)n1C.
What is the InChIKey of 2-dodecan-5-yl-3-methylpyrimidin-4-one?
The InChIKey is RCHLOZDLNCARCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O/c1-4-6-8-9-10-12-15(11-7-5-2)17-18-14-13-16(20)19(17)3/h13-15H,4-12H2,1-3H3.
What are the key properties of 2-dodecan-5-yl-3-methylpyrimidin-4-one?
2-dodecan-5-yl-3-methylpyrimidin-4-one has a molecular weight of 278.44 g/mol, XLogP of 4.41, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecan-5-yl-3-methylpyrimidin-4-one is sourced from PubChem (CID 166968079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).