2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(2-methoxyphenyl)methyl]-4-oxopyrimidine-5-carbonitrile

C20H13ClF3N3O2 — CID 134565370

IUPAC2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(2-methoxyphenyl)methyl]-4-oxopyrimidine-5-carbonitrile
SMILESCOc1ccccc1Cn1cc(C#N)c(=O)nc1-c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C20H13ClF3N3O2/c1-29-16-8-3-2-5-12(16)10-27-11-13(9-25)19(28)26-18(27)14-6-4-7-15(17(14)21)20(22,23)24/h2-8,11H,10H2,1H3
InChIKeyZCMGQKCVTCLUIP-UHFFFAOYSA-N
MW419.79 g/mol
LogP4.51
Rot. Bonds4

About 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(2-methoxyphenyl)methyl]-4-oxopyrimidine-5-carbonitrile

2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(2-methoxyphenyl)methyl]-4-oxopyrimidine-5-carbonitrile (PubChem CID 134565370) has the molecular formula C20H13ClF3N3O2 and a molecular weight of 419.79 g/mol. Its IUPAC name is 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(2-methoxyphenyl)methyl]-4-oxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(2-methoxyphenyl)methyl]-4-oxopyrimidine-5-carbonitrile
PubChem CID134565370
Molecular FormulaC20H13ClF3N3O2
Molecular Weight419.79 g/mol
Exact Mass419.06
IUPAC Name2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(2-methoxyphenyl)methyl]-4-oxopyrimidine-5-carbonitrile
SMILESCOc1ccccc1Cn1cc(C#N)c(=O)nc1-c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C20H13ClF3N3O2/c1-29-16-8-3-2-5-12(16)10-27-11-13(9-25)19(28)26-18(27)14-6-4-7-15(17(14)21)20(22,23)24/h2-8,11H,10H2,1H3
InChIKeyZCMGQKCVTCLUIP-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-chloro-3-(trifluoromethyl)phenyl]-1-[(2-methoxyphenyl)methyl]-4-oxopyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(2-methoxyphenyl)methyl]-4-oxopyrimidine-5-carbonitrile (CID 134565370) is 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(2-methoxyphenyl)methyl]-4-oxopyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(2-methoxyphenyl)methyl]-4-oxopyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(2-methoxyphenyl)methyl]-4-oxopyrimidine-5-carbonitrile is COc1ccccc1Cn1cc(C#N)c(=O)nc1-c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(2-methoxyphenyl)methyl]-4-oxopyrimidine-5-carbonitrile?
The InChIKey is ZCMGQKCVTCLUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N3O2/c1-29-16-8-3-2-5-12(16)10-27-11-13(9-25)19(28)26-18(27)14-6-4-7-15(17(14)21)20(22,23)24/h2-8,11H,10H2,1H3.
What are the key properties of 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(2-methoxyphenyl)methyl]-4-oxopyrimidine-5-carbonitrile?
2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(2-methoxyphenyl)methyl]-4-oxopyrimidine-5-carbonitrile 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-chloro-3-(trifluoromethyl)phenyl]-1-[(2-methoxyphenyl)methyl]-4-oxopyrimidine-5-carbonitrile is sourced from PubChem (CID 134565370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).