tert-butyl N-[2-[5-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate

C32H34FN3O5 — CID 22507035

IUPACtert-butyl N-[2-[5-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate
SMILESCOc1ccccc1Cn1c(C)c(-c2ccccc2F)c(=O)n(CC(NC(=O)OC(C)(C)C)c2ccccc2)c1=O
InChIInChI=1S/C32H34FN3O5/c1-21-28(24-16-10-11-17-25(24)33)29(37)36(31(39)35(21)19-23-15-9-12-18-27(23)40-5)20-26(22-13-7-6-8-14-22)34-30(38)41-32(2,3)4/h6-18,26H,19-20H2,1-5H3,(H,34,38)
InChIKeyDXNMZNRCXMHWRZ-UHFFFAOYSA-N
MW559.64 g/mol
LogP5.45
Rot. Bonds8

About tert-butyl N-[2-[5-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate

tert-butyl N-[2-[5-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate (PubChem CID 22507035) has the molecular formula C32H34FN3O5 and a molecular weight of 559.64 g/mol. Its IUPAC name is tert-butyl N-[2-[5-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate
PubChem CID22507035
Molecular FormulaC32H34FN3O5
Molecular Weight559.64 g/mol
Exact Mass559.25
IUPAC Nametert-butyl N-[2-[5-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate
SMILESCOc1ccccc1Cn1c(C)c(-c2ccccc2F)c(=O)n(CC(NC(=O)OC(C)(C)C)c2ccccc2)c1=O
InChIInChI=1S/C32H34FN3O5/c1-21-28(24-16-10-11-17-25(24)33)29(37)36(31(39)35(21)19-23-15-9-12-18-27(23)40-5)20-26(22-13-7-6-8-14-22)34-30(38)41-32(2,3)4/h6-18,26H,19-20H2,1-5H3,(H,34,38)
InChIKeyDXNMZNRCXMHWRZ-UHFFFAOYSA-N
XLogP5.45
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.64
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate (CID 22507035) is tert-butyl N-[2-[5-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate is COc1ccccc1Cn1c(C)c(-c2ccccc2F)c(=O)n(CC(NC(=O)OC(C)(C)C)c2ccccc2)c1=O.
What is the InChIKey of tert-butyl N-[2-[5-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate?
The InChIKey is DXNMZNRCXMHWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN3O5/c1-21-28(24-16-10-11-17-25(24)33)29(37)36(31(39)35(21)19-23-15-9-12-18-27(23)40-5)20-26(22-13-7-6-8-14-22)34-30(38)41-32(2,3)4/h6-18,26H,19-20H2,1-5H3,(H,34,38).
What are the key properties of tert-butyl N-[2-[5-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate?
tert-butyl N-[2-[5-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate has a molecular weight of 559.64 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate is sourced from PubChem (CID 22507035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).