2-methyl-4-(3,3,4,4,4-pentafluorobutyl)-1H-pyrimidin-6-one

C9H9F5N2O — CID 138628387

IUPAC2-methyl-4-(3,3,4,4,4-pentafluorobutyl)-1H-pyrimidin-6-one
SMILESCc1nc(CCC(F)(F)C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C9H9F5N2O/c1-5-15-6(4-7(17)16-5)2-3-8(10,11)9(12,13)14/h4H,2-3H2,1H3,(H,15,16,17)
InChIKeyFCYLHXQPEBRDOB-UHFFFAOYSA-N
MW256.17 g/mol
LogP2.21
Rot. Bonds3

About 2-methyl-4-(3,3,4,4,4-pentafluorobutyl)-1H-pyrimidin-6-one

2-methyl-4-(3,3,4,4,4-pentafluorobutyl)-1H-pyrimidin-6-one (PubChem CID 138628387) has the molecular formula C9H9F5N2O and a molecular weight of 256.17 g/mol. Its IUPAC name is 2-methyl-4-(3,3,4,4,4-pentafluorobutyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-(3,3,4,4,4-pentafluorobutyl)-1H-pyrimidin-6-one
PubChem CID138628387
Molecular FormulaC9H9F5N2O
Molecular Weight256.17 g/mol
Exact Mass256.06
IUPAC Name2-methyl-4-(3,3,4,4,4-pentafluorobutyl)-1H-pyrimidin-6-one
SMILESCc1nc(CCC(F)(F)C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C9H9F5N2O/c1-5-15-6(4-7(17)16-5)2-3-8(10,11)9(12,13)14/h4H,2-3H2,1H3,(H,15,16,17)
InChIKeyFCYLHXQPEBRDOB-UHFFFAOYSA-N
XLogP2.21
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.17
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3,3,4,4,4-pentafluorobutyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-(3,3,4,4,4-pentafluorobutyl)-1H-pyrimidin-6-one (CID 138628387) is 2-methyl-4-(3,3,4,4,4-pentafluorobutyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-(3,3,4,4,4-pentafluorobutyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-(3,3,4,4,4-pentafluorobutyl)-1H-pyrimidin-6-one is Cc1nc(CCC(F)(F)C(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 2-methyl-4-(3,3,4,4,4-pentafluorobutyl)-1H-pyrimidin-6-one?
The InChIKey is FCYLHXQPEBRDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F5N2O/c1-5-15-6(4-7(17)16-5)2-3-8(10,11)9(12,13)14/h4H,2-3H2,1H3,(H,15,16,17).
What are the key properties of 2-methyl-4-(3,3,4,4,4-pentafluorobutyl)-1H-pyrimidin-6-one?
2-methyl-4-(3,3,4,4,4-pentafluorobutyl)-1H-pyrimidin-6-one has a molecular weight of 256.17 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3,3,4,4,4-pentafluorobutyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 138628387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).