tert-butyl N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]-N-methylcarbamate

C24H23ClF3N3O3 — CID 134565212

IUPACtert-butyl N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C24H23ClF3N3O3/c1-23(2,3)34-22(33)30(4)18-14-31(13-15-9-6-5-7-10-15)20(29-21(18)32)16-11-8-12-17(19(16)25)24(26,27)28/h5-12,14H,13H2,1-4H3
InChIKeyZSPGLIZKWZWHRH-UHFFFAOYSA-N
MW493.91 g/mol
LogP6.00
Rot. Bonds4

About tert-butyl N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]-N-methylcarbamate

tert-butyl N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]-N-methylcarbamate (PubChem CID 134565212) has the molecular formula C24H23ClF3N3O3 and a molecular weight of 493.91 g/mol. Its IUPAC name is tert-butyl N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]-N-methylcarbamate
PubChem CID134565212
Molecular FormulaC24H23ClF3N3O3
Molecular Weight493.91 g/mol
Exact Mass493.14
IUPAC Nametert-butyl N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C24H23ClF3N3O3/c1-23(2,3)34-22(33)30(4)18-14-31(13-15-9-6-5-7-10-15)20(29-21(18)32)16-11-8-12-17(19(16)25)24(26,27)28/h5-12,14H,13H2,1-4H3
InChIKeyZSPGLIZKWZWHRH-UHFFFAOYSA-N
XLogP6.00
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.91
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-Benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-one
CID 134565214
5-Amino-1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyrimidin-4-one
CID 134565218
2-[2-Chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-[(3-methylphenyl)methyl]pyrimidin-4-one
CID 134565310
1-Benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-one
CID 134565322
1-Benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-fluoropyrimidin-4-one
CID 134565323
1-Benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidin-4-one
CID 134565326
2-[2-Chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(1-phenylethyl)pyrimidin-4-one
CID 134565329
1-Benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyrimidin-4-one
CID 134565332
1-Benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-(dimethylamino)pyrimidin-4-one
CID 134565335
2-[2-Chloro-3-(trifluoromethyl)phenyl]-1-(2-phenylethyl)pyrimidin-4-one
CID 134565353
2-[2-Chloro-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)pyrimidin-4-one
CID 134565357
methyl N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]carbamate
CID 134565972

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]-N-methylcarbamate (CID 134565212) is tert-butyl N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O.
What is the InChIKey of tert-butyl N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]-N-methylcarbamate?
The InChIKey is ZSPGLIZKWZWHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N3O3/c1-23(2,3)34-22(33)30(4)18-14-31(13-15-9-6-5-7-10-15)20(29-21(18)32)16-11-8-12-17(19(16)25)24(26,27)28/h5-12,14H,13H2,1-4H3.
What are the key properties of tert-butyl N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]-N-methylcarbamate?
tert-butyl N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]-N-methylcarbamate has a molecular weight of 493.91 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]-N-methylcarbamate is sourced from PubChem (CID 134565212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).