5-hexyl-2,4-dimethyl-1H-pyrimidin-6-one

C12H20N2O — CID 137306458

IUPAC5-hexyl-2,4-dimethyl-1H-pyrimidin-6-one
SMILESCCCCCCc1c(C)nc(C)[nH]c1=O
InChIInChI=1S/C12H20N2O/c1-4-5-6-7-8-11-9(2)13-10(3)14-12(11)15/h4-8H2,1-3H3,(H,13,14,15)
InChIKeyGGKQYDBHPZIIDN-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.51
Rot. Bonds5

About 5-hexyl-2,4-dimethyl-1H-pyrimidin-6-one

5-hexyl-2,4-dimethyl-1H-pyrimidin-6-one (PubChem CID 137306458) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 5-hexyl-2,4-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-hexyl-2,4-dimethyl-1H-pyrimidin-6-one
PubChem CID137306458
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name5-hexyl-2,4-dimethyl-1H-pyrimidin-6-one
SMILESCCCCCCc1c(C)nc(C)[nH]c1=O
InChIInChI=1S/C12H20N2O/c1-4-5-6-7-8-11-9(2)13-10(3)14-12(11)15/h4-8H2,1-3H3,(H,13,14,15)
InChIKeyGGKQYDBHPZIIDN-UHFFFAOYSA-N
XLogP2.51
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.51
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-hexyl-2,4-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of 5-hexyl-2,4-dimethyl-1H-pyrimidin-6-one (CID 137306458) is 5-hexyl-2,4-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-hexyl-2,4-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-hexyl-2,4-dimethyl-1H-pyrimidin-6-one is CCCCCCc1c(C)nc(C)[nH]c1=O.
What is the InChIKey of 5-hexyl-2,4-dimethyl-1H-pyrimidin-6-one?
The InChIKey is GGKQYDBHPZIIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-4-5-6-7-8-11-9(2)13-10(3)14-12(11)15/h4-8H2,1-3H3,(H,13,14,15).
What are the key properties of 5-hexyl-2,4-dimethyl-1H-pyrimidin-6-one?
5-hexyl-2,4-dimethyl-1H-pyrimidin-6-one has a molecular weight of 208.30 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-2,4-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137306458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).