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

C11H18N2O — CID 135854968

IUPAC5-hexyl-4-methyl-1H-pyrimidin-6-one
SMILESCCCCCCc1c(C)nc[nH]c1=O
InChIInChI=1S/C11H18N2O/c1-3-4-5-6-7-10-9(2)12-8-13-11(10)14/h8H,3-7H2,1-2H3,(H,12,13,14)
InChIKeyMCTGQFTYMMFWLE-UHFFFAOYSA-N
MW194.28 g/mol
LogP2.20
Rot. Bonds5

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

5-hexyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 135854968) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 5-hexyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-hexyl-4-methyl-1H-pyrimidin-6-one
PubChem CID135854968
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name5-hexyl-4-methyl-1H-pyrimidin-6-one
SMILESCCCCCCc1c(C)nc[nH]c1=O
InChIInChI=1S/C11H18N2O/c1-3-4-5-6-7-10-9(2)12-8-13-11(10)14/h8H,3-7H2,1-2H3,(H,12,13,14)
InChIKeyMCTGQFTYMMFWLE-UHFFFAOYSA-N
XLogP2.20
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 52.20
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-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-hexyl-4-methyl-1H-pyrimidin-6-one (CID 135854968) is 5-hexyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-hexyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-hexyl-4-methyl-1H-pyrimidin-6-one is CCCCCCc1c(C)nc[nH]c1=O.
What is the InChIKey of 5-hexyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is MCTGQFTYMMFWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-3-4-5-6-7-10-9(2)12-8-13-11(10)14/h8H,3-7H2,1-2H3,(H,12,13,14).
What are the key properties of 5-hexyl-4-methyl-1H-pyrimidin-6-one?
5-hexyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 194.28 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135854968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).