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

C18H29F3N2O — CID 155313532

IUPAC2-tridecan-7-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCCCCCCC(CCCCCC)c1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C18H29F3N2O/c1-3-5-7-9-11-14(12-10-8-6-4-2)17-22-15(18(19,20)21)13-16(24)23-17/h13-14H,3-12H2,1-2H3,(H,22,23,24)
InChIKeyUKWHEHQFOXPALC-UHFFFAOYSA-N
MW346.44 g/mol
LogP5.81
Rot. Bonds11

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

2-tridecan-7-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 155313532) has the molecular formula C18H29F3N2O and a molecular weight of 346.44 g/mol. Its IUPAC name is 2-tridecan-7-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-tridecan-7-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID155313532
Molecular FormulaC18H29F3N2O
Molecular Weight346.44 g/mol
Exact Mass346.22
IUPAC Name2-tridecan-7-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCCCCCCC(CCCCCC)c1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C18H29F3N2O/c1-3-5-7-9-11-14(12-10-8-6-4-2)17-22-15(18(19,20)21)13-16(24)23-17/h13-14H,3-12H2,1-2H3,(H,22,23,24)
InChIKeyUKWHEHQFOXPALC-UHFFFAOYSA-N
XLogP5.81
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.44
LogP ≤ 55.81
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-tridecan-7-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-tridecan-7-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 155313532) is 2-tridecan-7-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-tridecan-7-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-tridecan-7-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one is CCCCCCC(CCCCCC)c1nc(C(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 2-tridecan-7-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is UKWHEHQFOXPALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F3N2O/c1-3-5-7-9-11-14(12-10-8-6-4-2)17-22-15(18(19,20)21)13-16(24)23-17/h13-14H,3-12H2,1-2H3,(H,22,23,24).
What are the key properties of 2-tridecan-7-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-tridecan-7-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 346.44 g/mol, XLogP of 5.81, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tridecan-7-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 155313532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).