methyl 5-methoxy-1-methyl-6-oxo-2-(1,1,1-trifluoro-3,3-diphenylpropan-2-yl)pyrimidine-4-carboxylate

C23H21F3N2O4 — CID 166114431

IUPACmethyl 5-methoxy-1-methyl-6-oxo-2-(1,1,1-trifluoro-3,3-diphenylpropan-2-yl)pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C(C(c2ccccc2)c2ccccc2)C(F)(F)F)n(C)c(=O)c1OC
InChIInChI=1S/C23H21F3N2O4/c1-28-20(27-18(22(30)32-3)19(31-2)21(28)29)17(23(24,25)26)16(14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,16-17H,1-3H3
InChIKeyKNFBFQOLMGUPQC-UHFFFAOYSA-N
MW446.43 g/mol
LogP4.05
Rot. Bonds6

About methyl 5-methoxy-1-methyl-6-oxo-2-(1,1,1-trifluoro-3,3-diphenylpropan-2-yl)pyrimidine-4-carboxylate

methyl 5-methoxy-1-methyl-6-oxo-2-(1,1,1-trifluoro-3,3-diphenylpropan-2-yl)pyrimidine-4-carboxylate (PubChem CID 166114431) has the molecular formula C23H21F3N2O4 and a molecular weight of 446.43 g/mol. Its IUPAC name is methyl 5-methoxy-1-methyl-6-oxo-2-(1,1,1-trifluoro-3,3-diphenylpropan-2-yl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-methoxy-1-methyl-6-oxo-2-(1,1,1-trifluoro-3,3-diphenylpropan-2-yl)pyrimidine-4-carboxylate
PubChem CID166114431
Molecular FormulaC23H21F3N2O4
Molecular Weight446.43 g/mol
Exact Mass446.15
IUPAC Namemethyl 5-methoxy-1-methyl-6-oxo-2-(1,1,1-trifluoro-3,3-diphenylpropan-2-yl)pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C(C(c2ccccc2)c2ccccc2)C(F)(F)F)n(C)c(=O)c1OC
InChIInChI=1S/C23H21F3N2O4/c1-28-20(27-18(22(30)32-3)19(31-2)21(28)29)17(23(24,25)26)16(14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,16-17H,1-3H3
InChIKeyKNFBFQOLMGUPQC-UHFFFAOYSA-N
XLogP4.05
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methoxy-1-methyl-6-oxo-2-(1,1,1-trifluoro-3,3-diphenylpropan-2-yl)pyrimidine-4-carboxylate?
The IUPAC name of methyl 5-methoxy-1-methyl-6-oxo-2-(1,1,1-trifluoro-3,3-diphenylpropan-2-yl)pyrimidine-4-carboxylate (CID 166114431) is methyl 5-methoxy-1-methyl-6-oxo-2-(1,1,1-trifluoro-3,3-diphenylpropan-2-yl)pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-methoxy-1-methyl-6-oxo-2-(1,1,1-trifluoro-3,3-diphenylpropan-2-yl)pyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-methoxy-1-methyl-6-oxo-2-(1,1,1-trifluoro-3,3-diphenylpropan-2-yl)pyrimidine-4-carboxylate is COC(=O)c1nc(C(C(c2ccccc2)c2ccccc2)C(F)(F)F)n(C)c(=O)c1OC.
What is the InChIKey of methyl 5-methoxy-1-methyl-6-oxo-2-(1,1,1-trifluoro-3,3-diphenylpropan-2-yl)pyrimidine-4-carboxylate?
The InChIKey is KNFBFQOLMGUPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O4/c1-28-20(27-18(22(30)32-3)19(31-2)21(28)29)17(23(24,25)26)16(14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,16-17H,1-3H3.
What are the key properties of methyl 5-methoxy-1-methyl-6-oxo-2-(1,1,1-trifluoro-3,3-diphenylpropan-2-yl)pyrimidine-4-carboxylate?
methyl 5-methoxy-1-methyl-6-oxo-2-(1,1,1-trifluoro-3,3-diphenylpropan-2-yl)pyrimidine-4-carboxylate has a molecular weight of 446.43 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methoxy-1-methyl-6-oxo-2-(1,1,1-trifluoro-3,3-diphenylpropan-2-yl)pyrimidine-4-carboxylate is sourced from PubChem (CID 166114431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).