(1,1,1-trifluoro-3-methoxypropan-2-yl) 2-(4-heptylphenyl)pyrimidine-5-carboxylate

C22H27F3N2O3 — CID 22913346

IUPAC(1,1,1-trifluoro-3-methoxypropan-2-yl) 2-(4-heptylphenyl)pyrimidine-5-carboxylate
SMILESCCCCCCCc1ccc(-c2ncc(C(=O)OC(COC)C(F)(F)F)cn2)cc1
InChIInChI=1S/C22H27F3N2O3/c1-3-4-5-6-7-8-16-9-11-17(12-10-16)20-26-13-18(14-27-20)21(28)30-19(15-29-2)22(23,24)25/h9-14,19H,3-8,15H2,1-2H3
InChIKeyVVQKQOGTKSGXGP-UHFFFAOYSA-N
MW424.46 g/mol
LogP5.39
Rot. Bonds11

About (1,1,1-trifluoro-3-methoxypropan-2-yl) 2-(4-heptylphenyl)pyrimidine-5-carboxylate

(1,1,1-trifluoro-3-methoxypropan-2-yl) 2-(4-heptylphenyl)pyrimidine-5-carboxylate (PubChem CID 22913346) has the molecular formula C22H27F3N2O3 and a molecular weight of 424.46 g/mol. Its IUPAC name is (1,1,1-trifluoro-3-methoxypropan-2-yl) 2-(4-heptylphenyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Name(1,1,1-trifluoro-3-methoxypropan-2-yl) 2-(4-heptylphenyl)pyrimidine-5-carboxylate
PubChem CID22913346
Molecular FormulaC22H27F3N2O3
Molecular Weight424.46 g/mol
Exact Mass424.20
IUPAC Name(1,1,1-trifluoro-3-methoxypropan-2-yl) 2-(4-heptylphenyl)pyrimidine-5-carboxylate
SMILESCCCCCCCc1ccc(-c2ncc(C(=O)OC(COC)C(F)(F)F)cn2)cc1
InChIInChI=1S/C22H27F3N2O3/c1-3-4-5-6-7-8-16-9-11-17(12-10-16)20-26-13-18(14-27-20)21(28)30-19(15-29-2)22(23,24)25/h9-14,19H,3-8,15H2,1-2H3
InChIKeyVVQKQOGTKSGXGP-UHFFFAOYSA-N
XLogP5.39
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.46
LogP ≤ 55.39
H-Bond Donors ≤ 50
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 (1,1,1-trifluoro-3-methoxypropan-2-yl) 2-(4-heptylphenyl)pyrimidine-5-carboxylate?
The IUPAC name of (1,1,1-trifluoro-3-methoxypropan-2-yl) 2-(4-heptylphenyl)pyrimidine-5-carboxylate (CID 22913346) is (1,1,1-trifluoro-3-methoxypropan-2-yl) 2-(4-heptylphenyl)pyrimidine-5-carboxylate.
What is the SMILES notation for (1,1,1-trifluoro-3-methoxypropan-2-yl) 2-(4-heptylphenyl)pyrimidine-5-carboxylate?
The canonical SMILES for (1,1,1-trifluoro-3-methoxypropan-2-yl) 2-(4-heptylphenyl)pyrimidine-5-carboxylate is CCCCCCCc1ccc(-c2ncc(C(=O)OC(COC)C(F)(F)F)cn2)cc1.
What is the InChIKey of (1,1,1-trifluoro-3-methoxypropan-2-yl) 2-(4-heptylphenyl)pyrimidine-5-carboxylate?
The InChIKey is VVQKQOGTKSGXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O3/c1-3-4-5-6-7-8-16-9-11-17(12-10-16)20-26-13-18(14-27-20)21(28)30-19(15-29-2)22(23,24)25/h9-14,19H,3-8,15H2,1-2H3.
What are the key properties of (1,1,1-trifluoro-3-methoxypropan-2-yl) 2-(4-heptylphenyl)pyrimidine-5-carboxylate?
(1,1,1-trifluoro-3-methoxypropan-2-yl) 2-(4-heptylphenyl)pyrimidine-5-carboxylate has a molecular weight of 424.46 g/mol, XLogP of 5.39, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-3-methoxypropan-2-yl) 2-(4-heptylphenyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 22913346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).