4-(difluoromethyl)-2-tridecan-7-yl-1H-pyrimidin-6-one

C18H30F2N2O — CID 155313556

IUPAC4-(difluoromethyl)-2-tridecan-7-yl-1H-pyrimidin-6-one
SMILESCCCCCCC(CCCCCC)c1nc(C(F)F)cc(=O)[nH]1
InChIInChI=1S/C18H30F2N2O/c1-3-5-7-9-11-14(12-10-8-6-4-2)18-21-15(17(19)20)13-16(23)22-18/h13-14,17H,3-12H2,1-2H3,(H,21,22,23)
InChIKeyRTILMHGUONNESD-UHFFFAOYSA-N
MW328.45 g/mol
LogP5.73
Rot. Bonds12

About 4-(difluoromethyl)-2-tridecan-7-yl-1H-pyrimidin-6-one

4-(difluoromethyl)-2-tridecan-7-yl-1H-pyrimidin-6-one (PubChem CID 155313556) has the molecular formula C18H30F2N2O and a molecular weight of 328.45 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-tridecan-7-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(difluoromethyl)-2-tridecan-7-yl-1H-pyrimidin-6-one
PubChem CID155313556
Molecular FormulaC18H30F2N2O
Molecular Weight328.45 g/mol
Exact Mass328.23
IUPAC Name4-(difluoromethyl)-2-tridecan-7-yl-1H-pyrimidin-6-one
SMILESCCCCCCC(CCCCCC)c1nc(C(F)F)cc(=O)[nH]1
InChIInChI=1S/C18H30F2N2O/c1-3-5-7-9-11-14(12-10-8-6-4-2)18-21-15(17(19)20)13-16(23)22-18/h13-14,17H,3-12H2,1-2H3,(H,21,22,23)
InChIKeyRTILMHGUONNESD-UHFFFAOYSA-N
XLogP5.73
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.45
LogP ≤ 55.73
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 4-(difluoromethyl)-2-tridecan-7-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-(difluoromethyl)-2-tridecan-7-yl-1H-pyrimidin-6-one (CID 155313556) is 4-(difluoromethyl)-2-tridecan-7-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(difluoromethyl)-2-tridecan-7-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(difluoromethyl)-2-tridecan-7-yl-1H-pyrimidin-6-one is CCCCCCC(CCCCCC)c1nc(C(F)F)cc(=O)[nH]1.
What is the InChIKey of 4-(difluoromethyl)-2-tridecan-7-yl-1H-pyrimidin-6-one?
The InChIKey is RTILMHGUONNESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F2N2O/c1-3-5-7-9-11-14(12-10-8-6-4-2)18-21-15(17(19)20)13-16(23)22-18/h13-14,17H,3-12H2,1-2H3,(H,21,22,23).
What are the key properties of 4-(difluoromethyl)-2-tridecan-7-yl-1H-pyrimidin-6-one?
4-(difluoromethyl)-2-tridecan-7-yl-1H-pyrimidin-6-one has a molecular weight of 328.45 g/mol, XLogP of 5.73, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-tridecan-7-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 155313556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).