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

C24H31F3N2O3 — CID 22913303

IUPAC(1,1,1-trifluoro-3-methoxypropan-2-yl) 2-(4-nonylphenyl)pyrimidine-5-carboxylate
SMILESCCCCCCCCCc1ccc(-c2ncc(C(=O)OC(COC)C(F)(F)F)cn2)cc1
InChIInChI=1S/C24H31F3N2O3/c1-3-4-5-6-7-8-9-10-18-11-13-19(14-12-18)22-28-15-20(16-29-22)23(30)32-21(17-31-2)24(25,26)27/h11-16,21H,3-10,17H2,1-2H3
InChIKeyDDIODWKQAFZLBQ-UHFFFAOYSA-N
MW452.52 g/mol
LogP6.17
Rot. Bonds13

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

(1,1,1-trifluoro-3-methoxypropan-2-yl) 2-(4-nonylphenyl)pyrimidine-5-carboxylate (PubChem CID 22913303) has the molecular formula C24H31F3N2O3 and a molecular weight of 452.52 g/mol. Its IUPAC name is (1,1,1-trifluoro-3-methoxypropan-2-yl) 2-(4-nonylphenyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Name(1,1,1-trifluoro-3-methoxypropan-2-yl) 2-(4-nonylphenyl)pyrimidine-5-carboxylate
PubChem CID22913303
Molecular FormulaC24H31F3N2O3
Molecular Weight452.52 g/mol
Exact Mass452.23
IUPAC Name(1,1,1-trifluoro-3-methoxypropan-2-yl) 2-(4-nonylphenyl)pyrimidine-5-carboxylate
SMILESCCCCCCCCCc1ccc(-c2ncc(C(=O)OC(COC)C(F)(F)F)cn2)cc1
InChIInChI=1S/C24H31F3N2O3/c1-3-4-5-6-7-8-9-10-18-11-13-19(14-12-18)22-28-15-20(16-29-22)23(30)32-21(17-31-2)24(25,26)27/h11-16,21H,3-10,17H2,1-2H3
InChIKeyDDIODWKQAFZLBQ-UHFFFAOYSA-N
XLogP6.17
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.52
LogP ≤ 56.17
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-nonylphenyl)pyrimidine-5-carboxylate?
The IUPAC name of (1,1,1-trifluoro-3-methoxypropan-2-yl) 2-(4-nonylphenyl)pyrimidine-5-carboxylate (CID 22913303) is (1,1,1-trifluoro-3-methoxypropan-2-yl) 2-(4-nonylphenyl)pyrimidine-5-carboxylate.
What is the SMILES notation for (1,1,1-trifluoro-3-methoxypropan-2-yl) 2-(4-nonylphenyl)pyrimidine-5-carboxylate?
The canonical SMILES for (1,1,1-trifluoro-3-methoxypropan-2-yl) 2-(4-nonylphenyl)pyrimidine-5-carboxylate is CCCCCCCCCc1ccc(-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-nonylphenyl)pyrimidine-5-carboxylate?
The InChIKey is DDIODWKQAFZLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N2O3/c1-3-4-5-6-7-8-9-10-18-11-13-19(14-12-18)22-28-15-20(16-29-22)23(30)32-21(17-31-2)24(25,26)27/h11-16,21H,3-10,17H2,1-2H3.
What are the key properties of (1,1,1-trifluoro-3-methoxypropan-2-yl) 2-(4-nonylphenyl)pyrimidine-5-carboxylate?
(1,1,1-trifluoro-3-methoxypropan-2-yl) 2-(4-nonylphenyl)pyrimidine-5-carboxylate has a molecular weight of 452.52 g/mol, XLogP of 6.17, 13 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-nonylphenyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 22913303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).