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

C25H28FN3O4 — CID 59085006

IUPACtert-butyl N-[(1R)-2-[5-(2-fluorophenyl)-3,4-dimethyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate
SMILESCc1c(-c2ccccc2F)c(=O)n(C[C@H](NC(=O)OC(C)(C)C)c2ccccc2)c(=O)n1C
InChIInChI=1S/C25H28FN3O4/c1-16-21(18-13-9-10-14-19(18)26)22(30)29(24(32)28(16)5)15-20(17-11-7-6-8-12-17)27-23(31)33-25(2,3)4/h6-14,20H,15H2,1-5H3,(H,27,31)/t20-/m0/s1
InChIKeySLGDOKVMWZEDIJ-FQEVSTJZSA-N
MW453.51 g/mol
LogP3.93
Rot. Bonds5

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

tert-butyl N-[(1R)-2-[5-(2-fluorophenyl)-3,4-dimethyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate (PubChem CID 59085006) has the molecular formula C25H28FN3O4 and a molecular weight of 453.51 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-[5-(2-fluorophenyl)-3,4-dimethyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-2-[5-(2-fluorophenyl)-3,4-dimethyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate
PubChem CID59085006
Molecular FormulaC25H28FN3O4
Molecular Weight453.51 g/mol
Exact Mass453.21
IUPAC Nametert-butyl N-[(1R)-2-[5-(2-fluorophenyl)-3,4-dimethyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate
SMILESCc1c(-c2ccccc2F)c(=O)n(C[C@H](NC(=O)OC(C)(C)C)c2ccccc2)c(=O)n1C
InChIInChI=1S/C25H28FN3O4/c1-16-21(18-13-9-10-14-19(18)26)22(30)29(24(32)28(16)5)15-20(17-11-7-6-8-12-17)27-23(31)33-25(2,3)4/h6-14,20H,15H2,1-5H3,(H,27,31)/t20-/m0/s1
InChIKeySLGDOKVMWZEDIJ-FQEVSTJZSA-N
XLogP3.93
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(1R)-2-[5-(2-fluorophenyl)-3,4-dimethyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S)-2-[3-[(2-chlorophenyl)methyl]-5-(2-fluorophenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate
CID 66602218
tert-butyl N-[2-[5-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate
CID 22507035
tert-butyl N-[(1R)-2-[5-(2-fluorophenyl)-4-methyl-2,6-dioxo-3-(pyridin-3-ylmethyl)pyrimidin-1-yl]-1-phenylethyl]carbamate
CID 11398442
tert-butyl N-[(1R)-2-[3-[(2,6-difluorophenyl)methyl]-5-(4-hydroxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate
CID 71047299
methyl 2-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]acetate
CID 175028394
tert-butyl N-[(1R)-2-[3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxo-5-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-1-yl]-1-phenylethyl]carbamate
CID 67143590
tert-butyl N-[2-[3-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1-phenylethyl]carbamate
CID 23450012
tert-butyl N-[(1R)-2-(8-bromo-5,7-dioxo-3-phenyl-2,3-dihydro-[1,3]oxazolo[3,2-c]pyrimidin-6-yl)-1-phenylethyl]carbamate
CID 150223419
tert-butyl N-[(1S)-2-ethoxy-1-phenylethyl]carbamate
CID 141256411
tert-butyl N-[2-(methylamino)-1-phenylethyl]carbamate
CID 74220322
tert-butyl N-[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamate
CID 134926215
3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-5-(2-fluorophenyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid
CID 22507040

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-[5-(2-fluorophenyl)-3,4-dimethyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-2-[5-(2-fluorophenyl)-3,4-dimethyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate (CID 59085006) is tert-butyl N-[(1R)-2-[5-(2-fluorophenyl)-3,4-dimethyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-2-[5-(2-fluorophenyl)-3,4-dimethyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-2-[5-(2-fluorophenyl)-3,4-dimethyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate is Cc1c(-c2ccccc2F)c(=O)n(C[C@H](NC(=O)OC(C)(C)C)c2ccccc2)c(=O)n1C.
What is the InChIKey of tert-butyl N-[(1R)-2-[5-(2-fluorophenyl)-3,4-dimethyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate?
The InChIKey is SLGDOKVMWZEDIJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28FN3O4/c1-16-21(18-13-9-10-14-19(18)26)22(30)29(24(32)28(16)5)15-20(17-11-7-6-8-12-17)27-23(31)33-25(2,3)4/h6-14,20H,15H2,1-5H3,(H,27,31)/t20-/m0/s1.
What are the key properties of tert-butyl N-[(1R)-2-[5-(2-fluorophenyl)-3,4-dimethyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate?
tert-butyl N-[(1R)-2-[5-(2-fluorophenyl)-3,4-dimethyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate has a molecular weight of 453.51 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-2-[5-(2-fluorophenyl)-3,4-dimethyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate is sourced from PubChem (CID 59085006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).