5-[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridine-3-carbonitrile

C11H5F3N4O — CID 136802883

IUPAC5-[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(-c2cc(=O)[nH]c(C(F)(F)F)n2)c1
InChIInChI=1S/C11H5F3N4O/c12-11(13,14)10-17-8(2-9(19)18-10)7-1-6(3-15)4-16-5-7/h1-2,4-5H,(H,17,18,19)
InChIKeyDKEMZWIBQBEDNY-UHFFFAOYSA-N
MW266.18 g/mol
LogP1.72
Rot. Bonds1

About 5-[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridine-3-carbonitrile

5-[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridine-3-carbonitrile (PubChem CID 136802883) has the molecular formula C11H5F3N4O and a molecular weight of 266.18 g/mol. Its IUPAC name is 5-[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridine-3-carbonitrile
PubChem CID136802883
Molecular FormulaC11H5F3N4O
Molecular Weight266.18 g/mol
Exact Mass266.04
IUPAC Name5-[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(-c2cc(=O)[nH]c(C(F)(F)F)n2)c1
InChIInChI=1S/C11H5F3N4O/c12-11(13,14)10-17-8(2-9(19)18-10)7-1-6(3-15)4-16-5-7/h1-2,4-5H,(H,17,18,19)
InChIKeyDKEMZWIBQBEDNY-UHFFFAOYSA-N
XLogP1.72
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.18
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-pyrimidin-5-yl-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137000861
4-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136802824
5-[2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridine-3-carbonitrile
CID 106520036
5-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]pyridine-3-carbonitrile
CID 114563422
4-(3-fluorophenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137000859
4-(4-fluoro-3-methylphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136802815
4-(3-methoxyphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136802817
5-(6-fluoro-2-pyridinyl)pyridine-3-carbonitrile
CID 71303551
5-(5-methyl-6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyridine-3-carbonitrile
CID 136769733
5-(6-chloro-2-propan-2-ylpyrimidin-4-yl)pyridine-3-carbonitrile
CID 80952747
5-(2,5-dimethyl-6-oxo-1H-pyrimidin-4-yl)pyridine-3-carbonitrile
CID 136769726
4-(2-fluorophenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137000862

Frequently Asked Questions

What is the IUPAC name of 5-[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridine-3-carbonitrile (CID 136802883) is 5-[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridine-3-carbonitrile is N#Cc1cncc(-c2cc(=O)[nH]c(C(F)(F)F)n2)c1.
What is the InChIKey of 5-[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridine-3-carbonitrile?
The InChIKey is DKEMZWIBQBEDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3N4O/c12-11(13,14)10-17-8(2-9(19)18-10)7-1-6(3-15)4-16-5-7/h1-2,4-5H,(H,17,18,19).
What are the key properties of 5-[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridine-3-carbonitrile?
5-[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridine-3-carbonitrile has a molecular weight of 266.18 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 136802883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).