(6,6-difluoro-5-methylhex-5-enyl) 4-(3-methylphenoxy)-6-oxo-1H-pyrimidine-2-carboxylate

C19H20F2N2O4 — CID 69180955

IUPAC(6,6-difluoro-5-methylhex-5-enyl) 4-(3-methylphenoxy)-6-oxo-1H-pyrimidine-2-carboxylate
SMILESCC(CCCCOC(=O)c1nc(Oc2cccc(C)c2)cc(=O)[nH]1)=C(F)F
InChIInChI=1S/C19H20F2N2O4/c1-12-6-5-8-14(10-12)27-16-11-15(24)22-18(23-16)19(25)26-9-4-3-7-13(2)17(20)21/h5-6,8,10-11H,3-4,7,9H2,1-2H3,(H,22,23,24)
InChIKeyPJRFXKATNPZUAB-UHFFFAOYSA-N
MW378.38 g/mol
LogP4.37
Rot. Bonds8

About (6,6-difluoro-5-methylhex-5-enyl) 4-(3-methylphenoxy)-6-oxo-1H-pyrimidine-2-carboxylate

(6,6-difluoro-5-methylhex-5-enyl) 4-(3-methylphenoxy)-6-oxo-1H-pyrimidine-2-carboxylate (PubChem CID 69180955) has the molecular formula C19H20F2N2O4 and a molecular weight of 378.38 g/mol. Its IUPAC name is (6,6-difluoro-5-methylhex-5-enyl) 4-(3-methylphenoxy)-6-oxo-1H-pyrimidine-2-carboxylate.

Molecular Properties

Compound Name(6,6-difluoro-5-methylhex-5-enyl) 4-(3-methylphenoxy)-6-oxo-1H-pyrimidine-2-carboxylate
PubChem CID69180955
Molecular FormulaC19H20F2N2O4
Molecular Weight378.38 g/mol
Exact Mass378.14
IUPAC Name(6,6-difluoro-5-methylhex-5-enyl) 4-(3-methylphenoxy)-6-oxo-1H-pyrimidine-2-carboxylate
SMILESCC(CCCCOC(=O)c1nc(Oc2cccc(C)c2)cc(=O)[nH]1)=C(F)F
InChIInChI=1S/C19H20F2N2O4/c1-12-6-5-8-14(10-12)27-16-11-15(24)22-18(23-16)19(25)26-9-4-3-7-13(2)17(20)21/h5-6,8,10-11H,3-4,7,9H2,1-2H3,(H,22,23,24)
InChIKeyPJRFXKATNPZUAB-UHFFFAOYSA-N
XLogP4.37
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (6,6-difluoro-5-methylhex-5-enyl) 4-(3-methylphenoxy)-6-oxo-1H-pyrimidine-2-carboxylate?
The IUPAC name of (6,6-difluoro-5-methylhex-5-enyl) 4-(3-methylphenoxy)-6-oxo-1H-pyrimidine-2-carboxylate (CID 69180955) is (6,6-difluoro-5-methylhex-5-enyl) 4-(3-methylphenoxy)-6-oxo-1H-pyrimidine-2-carboxylate.
What is the SMILES notation for (6,6-difluoro-5-methylhex-5-enyl) 4-(3-methylphenoxy)-6-oxo-1H-pyrimidine-2-carboxylate?
The canonical SMILES for (6,6-difluoro-5-methylhex-5-enyl) 4-(3-methylphenoxy)-6-oxo-1H-pyrimidine-2-carboxylate is CC(CCCCOC(=O)c1nc(Oc2cccc(C)c2)cc(=O)[nH]1)=C(F)F.
What is the InChIKey of (6,6-difluoro-5-methylhex-5-enyl) 4-(3-methylphenoxy)-6-oxo-1H-pyrimidine-2-carboxylate?
The InChIKey is PJRFXKATNPZUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O4/c1-12-6-5-8-14(10-12)27-16-11-15(24)22-18(23-16)19(25)26-9-4-3-7-13(2)17(20)21/h5-6,8,10-11H,3-4,7,9H2,1-2H3,(H,22,23,24).
What are the key properties of (6,6-difluoro-5-methylhex-5-enyl) 4-(3-methylphenoxy)-6-oxo-1H-pyrimidine-2-carboxylate?
(6,6-difluoro-5-methylhex-5-enyl) 4-(3-methylphenoxy)-6-oxo-1H-pyrimidine-2-carboxylate has a molecular weight of 378.38 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-difluoro-5-methylhex-5-enyl) 4-(3-methylphenoxy)-6-oxo-1H-pyrimidine-2-carboxylate is sourced from PubChem (CID 69180955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).