6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-5-carbonitrile

C8H6F3N3O2 — CID 103477019

IUPAC6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(COCC(F)(F)F)[nH]c1=O
InChIInChI=1S/C8H6F3N3O2/c9-8(10,11)4-16-3-6-13-2-5(1-12)7(15)14-6/h2H,3-4H2,(H,13,14,15)
InChIKeyANJAJMVVKPZPDM-UHFFFAOYSA-N
MW233.15 g/mol
LogP0.72
Rot. Bonds3

About 6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-5-carbonitrile

6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-5-carbonitrile (PubChem CID 103477019) has the molecular formula C8H6F3N3O2 and a molecular weight of 233.15 g/mol. Its IUPAC name is 6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-5-carbonitrile
PubChem CID103477019
Molecular FormulaC8H6F3N3O2
Molecular Weight233.15 g/mol
Exact Mass233.04
IUPAC Name6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(COCC(F)(F)F)[nH]c1=O
InChIInChI=1S/C8H6F3N3O2/c9-8(10,11)4-16-3-6-13-2-5(1-12)7(15)14-6/h2H,3-4H2,(H,13,14,15)
InChIKeyANJAJMVVKPZPDM-UHFFFAOYSA-N
XLogP0.72
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.15
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 103151250
6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-5-carbonitrile
CID 103477018
5-(aminomethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 103477020
5-(aminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 103477021
6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-5-carbonitrile
CID 113781255
6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carbonitrile
CID 104189747
2-(1-ethoxyethyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 104189748
2-(ethoxymethyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 104189750
2-(1-methoxyethyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 104189894
2-(1-methoxypropyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 116734522
2-(2-ethoxypropan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 116734530
2-(1-ethoxypropyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 116734531

Frequently Asked Questions

What is the IUPAC name of 6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-5-carbonitrile (CID 103477019) is 6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-5-carbonitrile is N#Cc1cnc(COCC(F)(F)F)[nH]c1=O.
What is the InChIKey of 6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-5-carbonitrile?
The InChIKey is ANJAJMVVKPZPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N3O2/c9-8(10,11)4-16-3-6-13-2-5(1-12)7(15)14-6/h2H,3-4H2,(H,13,14,15).
What are the key properties of 6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-5-carbonitrile?
6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-5-carbonitrile has a molecular weight of 233.15 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 103477019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).