2-octan-2-yl-1H-pyrimidin-6-one

C12H20N2O — CID 155019745

IUPAC2-octan-2-yl-1H-pyrimidin-6-one
SMILESCCCCCCC(C)c1nccc(=O)[nH]1
InChIInChI=1S/C12H20N2O/c1-3-4-5-6-7-10(2)12-13-9-8-11(15)14-12/h8-10H,3-7H2,1-2H3,(H,13,14,15)
InChIKeyPVCKKFKSPRBTDC-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.84
Rot. Bonds6

About 2-octan-2-yl-1H-pyrimidin-6-one

2-octan-2-yl-1H-pyrimidin-6-one (PubChem CID 155019745) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 2-octan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-octan-2-yl-1H-pyrimidin-6-one
PubChem CID155019745
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name2-octan-2-yl-1H-pyrimidin-6-one
SMILESCCCCCCC(C)c1nccc(=O)[nH]1
InChIInChI=1S/C12H20N2O/c1-3-4-5-6-7-10(2)12-13-9-8-11(15)14-12/h8-10H,3-7H2,1-2H3,(H,13,14,15)
InChIKeyPVCKKFKSPRBTDC-UHFFFAOYSA-N
XLogP2.84
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.84
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-octan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-octan-2-yl-1H-pyrimidin-6-one (CID 155019745) is 2-octan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-octan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-octan-2-yl-1H-pyrimidin-6-one is CCCCCCC(C)c1nccc(=O)[nH]1.
What is the InChIKey of 2-octan-2-yl-1H-pyrimidin-6-one?
The InChIKey is PVCKKFKSPRBTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-3-4-5-6-7-10(2)12-13-9-8-11(15)14-12/h8-10H,3-7H2,1-2H3,(H,13,14,15).
What are the key properties of 2-octan-2-yl-1H-pyrimidin-6-one?
2-octan-2-yl-1H-pyrimidin-6-one has a molecular weight of 208.30 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 155019745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).