methyl N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]carbamate

C20H15ClF3N3O3 — CID 134565972

IUPACmethyl N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]carbamate
SMILESCOC(=O)Nc1cn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C20H15ClF3N3O3/c1-30-19(29)25-15-11-27(10-12-6-3-2-4-7-12)17(26-18(15)28)13-8-5-9-14(16(13)21)20(22,23)24/h2-9,11H,10H2,1H3,(H,25,29)
InChIKeyPBNFCCJUIKDAOG-UHFFFAOYSA-N
MW437.81 g/mol
LogP4.81
Rot. Bonds4

About methyl N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]carbamate

methyl N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]carbamate (PubChem CID 134565972) has the molecular formula C20H15ClF3N3O3 and a molecular weight of 437.81 g/mol. Its IUPAC name is methyl N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]carbamate
PubChem CID134565972
Molecular FormulaC20H15ClF3N3O3
Molecular Weight437.81 g/mol
Exact Mass437.08
IUPAC Namemethyl N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]carbamate
SMILESCOC(=O)Nc1cn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C20H15ClF3N3O3/c1-30-19(29)25-15-11-27(10-12-6-3-2-4-7-12)17(26-18(15)28)13-8-5-9-14(16(13)21)20(22,23)24/h2-9,11H,10H2,1H3,(H,25,29)
InChIKeyPBNFCCJUIKDAOG-UHFFFAOYSA-N
XLogP4.81
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.81
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[2-(tert-butylamino)-2-oxoethyl]-2-(3-chlorophenyl)-6-oxopyrimidin-5-yl]-2,2,2-trifluoroacetamide
CID 58812525
tert-butyl N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]-N-methylcarbamate
CID 134565212
1-Benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-one
CID 134565214
1-Benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidine-5-carboxamide
CID 134565215
5-Amino-1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyrimidin-4-one
CID 134565218
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
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

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]carbamate?
The IUPAC name of methyl N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]carbamate (CID 134565972) is methyl N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]carbamate.
What is the SMILES notation for methyl N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]carbamate?
The canonical SMILES for methyl N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]carbamate is COC(=O)Nc1cn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O.
What is the InChIKey of methyl N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]carbamate?
The InChIKey is PBNFCCJUIKDAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N3O3/c1-30-19(29)25-15-11-27(10-12-6-3-2-4-7-12)17(26-18(15)28)13-8-5-9-14(16(13)21)20(22,23)24/h2-9,11H,10H2,1H3,(H,25,29).
What are the key properties of methyl N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]carbamate?
methyl N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]carbamate has a molecular weight of 437.81 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]carbamate is sourced from PubChem (CID 134565972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).