methyl 2-(1-fluoro-2,2-diphenylethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate

C22H21FN2O4 — CID 170945471

IUPACmethyl 2-(1-fluoro-2,2-diphenylethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C(F)C(c2ccccc2)c2ccccc2)n(C)c(=O)c1OC
InChIInChI=1S/C22H21FN2O4/c1-25-20(24-18(22(27)29-3)19(28-2)21(25)26)17(23)16(14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,16-17H,1-3H3
InChIKeyRABAGQMRXVDKHP-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.42
Rot. Bonds6

About methyl 2-(1-fluoro-2,2-diphenylethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate

methyl 2-(1-fluoro-2,2-diphenylethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate (PubChem CID 170945471) has the molecular formula C22H21FN2O4 and a molecular weight of 396.42 g/mol. Its IUPAC name is methyl 2-(1-fluoro-2,2-diphenylethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-fluoro-2,2-diphenylethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
PubChem CID170945471
Molecular FormulaC22H21FN2O4
Molecular Weight396.42 g/mol
Exact Mass396.15
IUPAC Namemethyl 2-(1-fluoro-2,2-diphenylethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C(F)C(c2ccccc2)c2ccccc2)n(C)c(=O)c1OC
InChIInChI=1S/C22H21FN2O4/c1-25-20(24-18(22(27)29-3)19(28-2)21(25)26)17(23)16(14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,16-17H,1-3H3
InChIKeyRABAGQMRXVDKHP-UHFFFAOYSA-N
XLogP3.42
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-fluoro-2,2-diphenylethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The IUPAC name of methyl 2-(1-fluoro-2,2-diphenylethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate (CID 170945471) is methyl 2-(1-fluoro-2,2-diphenylethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-(1-fluoro-2,2-diphenylethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-(1-fluoro-2,2-diphenylethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate is COC(=O)c1nc(C(F)C(c2ccccc2)c2ccccc2)n(C)c(=O)c1OC.
What is the InChIKey of methyl 2-(1-fluoro-2,2-diphenylethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The InChIKey is RABAGQMRXVDKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4/c1-25-20(24-18(22(27)29-3)19(28-2)21(25)26)17(23)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 2-(1-fluoro-2,2-diphenylethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
methyl 2-(1-fluoro-2,2-diphenylethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate has a molecular weight of 396.42 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-fluoro-2,2-diphenylethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate is sourced from PubChem (CID 170945471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).