2-(5-methylundecan-5-yl)-1H-pyrimidin-6-one

C16H28N2O — CID 170114293

IUPAC2-(5-methylundecan-5-yl)-1H-pyrimidin-6-one
SMILESCCCCCCC(C)(CCCC)c1nccc(=O)[nH]1
InChIInChI=1S/C16H28N2O/c1-4-6-8-9-12-16(3,11-7-5-2)15-17-13-10-14(19)18-15/h10,13H,4-9,11-12H2,1-3H3,(H,17,18,19)
InChIKeyGQFWOASRMSOBCM-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.19
Rot. Bonds9

About 2-(5-methylundecan-5-yl)-1H-pyrimidin-6-one

2-(5-methylundecan-5-yl)-1H-pyrimidin-6-one (PubChem CID 170114293) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 2-(5-methylundecan-5-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(5-methylundecan-5-yl)-1H-pyrimidin-6-one
PubChem CID170114293
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name2-(5-methylundecan-5-yl)-1H-pyrimidin-6-one
SMILESCCCCCCC(C)(CCCC)c1nccc(=O)[nH]1
InChIInChI=1S/C16H28N2O/c1-4-6-8-9-12-16(3,11-7-5-2)15-17-13-10-14(19)18-15/h10,13H,4-9,11-12H2,1-3H3,(H,17,18,19)
InChIKeyGQFWOASRMSOBCM-UHFFFAOYSA-N
XLogP4.19
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.19
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 2-(5-methylundecan-5-yl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(5-methylundecan-5-yl)-1H-pyrimidin-6-one (CID 170114293) is 2-(5-methylundecan-5-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(5-methylundecan-5-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(5-methylundecan-5-yl)-1H-pyrimidin-6-one is CCCCCCC(C)(CCCC)c1nccc(=O)[nH]1.
What is the InChIKey of 2-(5-methylundecan-5-yl)-1H-pyrimidin-6-one?
The InChIKey is GQFWOASRMSOBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c1-4-6-8-9-12-16(3,11-7-5-2)15-17-13-10-14(19)18-15/h10,13H,4-9,11-12H2,1-3H3,(H,17,18,19).
What are the key properties of 2-(5-methylundecan-5-yl)-1H-pyrimidin-6-one?
2-(5-methylundecan-5-yl)-1H-pyrimidin-6-one has a molecular weight of 264.41 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylundecan-5-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 170114293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).