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

C20H13ClF3N3O2 — CID 134565306

IUPAC3-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-4-oxopyrimidin-1-yl]methyl]benzonitrile
SMILESCOc1cn(Cc2cccc(C#N)c2)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C20H13ClF3N3O2/c1-29-16-11-27(10-13-5-2-4-12(8-13)9-25)18(26-19(16)28)14-6-3-7-15(17(14)21)20(22,23)24/h2-8,11H,10H2,1H3
InChIKeyFYVJHAUMQHPEHP-UHFFFAOYSA-N
MW419.79 g/mol
LogP4.51
Rot. Bonds4

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

3-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-4-oxopyrimidin-1-yl]methyl]benzonitrile (PubChem CID 134565306) has the molecular formula C20H13ClF3N3O2 and a molecular weight of 419.79 g/mol. Its IUPAC name is 3-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-4-oxopyrimidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-4-oxopyrimidin-1-yl]methyl]benzonitrile
PubChem CID134565306
Molecular FormulaC20H13ClF3N3O2
Molecular Weight419.79 g/mol
Exact Mass419.06
IUPAC Name3-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-4-oxopyrimidin-1-yl]methyl]benzonitrile
SMILESCOc1cn(Cc2cccc(C#N)c2)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C20H13ClF3N3O2/c1-29-16-11-27(10-13-5-2-4-12(8-13)9-25)18(26-19(16)28)14-6-3-7-15(17(14)21)20(22,23)24/h2-8,11H,10H2,1H3
InChIKeyFYVJHAUMQHPEHP-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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Related Compounds

1-Benzyl-2-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5-methoxypyrimidin-4-one
CID 134290822
2-[4-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-3-methylpyrimidin-4(3H)-one
CID 67408142
2-[2-Chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(naphthalen-1-ylmethyl)pyrimidin-4-one
CID 91810824
2-[2-Chloro-3-(trifluoromethyl)phenyl]-1-[(2-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134565200
1-Benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-hydroxypyrimidin-4-one
CID 134565208
2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1H-pyrimidin-6-one
CID 134565213
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-carbonitrile
CID 134565219
2-[2-Chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-[(2-methylphenyl)methyl]pyrimidin-4-one
CID 134565295
2-[2-Chloro-3-(trifluoromethyl)phenyl]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134565299
2-[2-Chloro-3-(trifluoromethyl)phenyl]-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134565300
2-[2-Chloro-3-(trifluoromethyl)phenyl]-1-[(4-fluoro-2-methylphenyl)methyl]-5-methoxypyrimidin-4-one
CID 134565301

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-4-oxopyrimidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-4-oxopyrimidin-1-yl]methyl]benzonitrile (CID 134565306) is 3-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-4-oxopyrimidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-4-oxopyrimidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-4-oxopyrimidin-1-yl]methyl]benzonitrile is COc1cn(Cc2cccc(C#N)c2)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O.
What is the InChIKey of 3-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-4-oxopyrimidin-1-yl]methyl]benzonitrile?
The InChIKey is FYVJHAUMQHPEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N3O2/c1-29-16-11-27(10-13-5-2-4-12(8-13)9-25)18(26-19(16)28)14-6-3-7-15(17(14)21)20(22,23)24/h2-8,11H,10H2,1H3.
What are the key properties of 3-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-4-oxopyrimidin-1-yl]methyl]benzonitrile?
3-[[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 3-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-4-oxopyrimidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 134565306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).