6-oxo-4-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile

C12H6F3N3O2 — CID 135524484

IUPAC6-oxo-4-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccc(OC(F)(F)F)c2)nc[nH]c1=O
InChIInChI=1S/C12H6F3N3O2/c13-12(14,15)20-8-3-1-2-7(4-8)10-9(5-16)11(19)18-6-17-10/h1-4,6H,(H,17,18,19)
InChIKeyRZPKOVOWFIDHQX-UHFFFAOYSA-N
MW281.19 g/mol
LogP2.21
Rot. Bonds2

About 6-oxo-4-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile

6-oxo-4-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile (PubChem CID 135524484) has the molecular formula C12H6F3N3O2 and a molecular weight of 281.19 g/mol. Its IUPAC name is 6-oxo-4-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-oxo-4-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile
PubChem CID135524484
Molecular FormulaC12H6F3N3O2
Molecular Weight281.19 g/mol
Exact Mass281.04
IUPAC Name6-oxo-4-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccc(OC(F)(F)F)c2)nc[nH]c1=O
InChIInChI=1S/C12H6F3N3O2/c13-12(14,15)20-8-3-1-2-7(4-8)10-9(5-16)11(19)18-6-17-10/h1-4,6H,(H,17,18,19)
InChIKeyRZPKOVOWFIDHQX-UHFFFAOYSA-N
XLogP2.21
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.19
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-oxo-2-sulfanylidene-6-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile
CID 87914927
4-(4-methoxy-3-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135465859
3-[3-(trifluoromethoxy)phenyl]pyridine-2-carbonitrile
CID 134621656
6-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-4-thione
CID 106517632
1-phenyl-3-(trifluoromethoxy)benzene
CID 46315186
2-methylsulfanyl-6-oxo-4-[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]-1H-pyrimidine-5-carbonitrile
CID 168587848
2-amino-6-[3-(trifluoromethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]pyridine-3,5-dicarbonitrile
CID 71766459
4,5-difluoro-2-[3-(trifluoromethoxy)phenyl]benzonitrile
CID 172648931
4-(3-methoxyphenyl)-5-methyl-1H-pyrimidin-6-one
CID 136692138
6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile
CID 135518077
5-[3-(trifluoromethoxy)-5-[3-(trifluoromethoxy)phenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477181
4-(3-chloro-4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile;4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile;4-(3-hydroxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile;methyl 4-(5-cyano-6-oxo-1H-pyrimidin-4-yl)benzoate;6-oxo-4-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile;6-oxo-4-(4-prop-2-enoxyphenyl)-1H-pyrimidine-5-carbonitrile;6-oxo-4-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile
CID 158058438

Frequently Asked Questions

What is the IUPAC name of 6-oxo-4-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-oxo-4-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile (CID 135524484) is 6-oxo-4-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-oxo-4-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-oxo-4-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2cccc(OC(F)(F)F)c2)nc[nH]c1=O.
What is the InChIKey of 6-oxo-4-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile?
The InChIKey is RZPKOVOWFIDHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F3N3O2/c13-12(14,15)20-8-3-1-2-7(4-8)10-9(5-16)11(19)18-6-17-10/h1-4,6H,(H,17,18,19).
What are the key properties of 6-oxo-4-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile?
6-oxo-4-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile has a molecular weight of 281.19 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-4-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135524484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).