2-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-4-oxopyrimidin-1-yl]methyl]benzonitrile

C20H13ClF3N3O2 — CID 134565305

IUPAC2-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-4-oxopyrimidin-1-yl]methyl]benzonitrile
SMILESCOc1cn(Cc2ccccc2C#N)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C20H13ClF3N3O2/c1-29-16-11-27(10-13-6-3-2-5-12(13)9-25)18(26-19(16)28)14-7-4-8-15(17(14)21)20(22,23)24/h2-8,11H,10H2,1H3
InChIKeyYMHBKBTWRZMVCT-UHFFFAOYSA-N
MW419.79 g/mol
LogP4.51
Rot. Bonds4

About 2-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-4-oxopyrimidin-1-yl]methyl]benzonitrile

2-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-4-oxopyrimidin-1-yl]methyl]benzonitrile (PubChem CID 134565305) has the molecular formula C20H13ClF3N3O2 and a molecular weight of 419.79 g/mol. Its IUPAC name is 2-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-4-oxopyrimidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-4-oxopyrimidin-1-yl]methyl]benzonitrile
PubChem CID134565305
Molecular FormulaC20H13ClF3N3O2
Molecular Weight419.79 g/mol
Exact Mass419.06
IUPAC Name2-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-4-oxopyrimidin-1-yl]methyl]benzonitrile
SMILESCOc1cn(Cc2ccccc2C#N)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C20H13ClF3N3O2/c1-29-16-11-27(10-13-6-3-2-5-12(13)9-25)18(26-19(16)28)14-7-4-8-15(17(14)21)20(22,23)24/h2-8,11H,10H2,1H3
InChIKeyYMHBKBTWRZMVCT-UHFFFAOYSA-N
XLogP4.51
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.79
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-4-oxopyrimidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-4-oxopyrimidin-1-yl]methyl]benzonitrile (CID 134565305) is 2-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-4-oxopyrimidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-4-oxopyrimidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-4-oxopyrimidin-1-yl]methyl]benzonitrile is COc1cn(Cc2ccccc2C#N)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O.
What is the InChIKey of 2-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-4-oxopyrimidin-1-yl]methyl]benzonitrile?
The InChIKey is YMHBKBTWRZMVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N3O2/c1-29-16-11-27(10-13-6-3-2-5-12(13)9-25)18(26-19(16)28)14-7-4-8-15(17(14)21)20(22,23)24/h2-8,11H,10H2,1H3.
What are the key properties of 2-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-4-oxopyrimidin-1-yl]methyl]benzonitrile?
2-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-4-oxopyrimidin-1-yl]methyl]benzonitrile has a molecular weight of 419.79 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-4-oxopyrimidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 134565305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).