2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidine-5-carbonitrile

C9H9F2N3O2 — CID 103151250

IUPAC2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(CCOCC(F)F)[nH]c1=O
InChIInChI=1S/C9H9F2N3O2/c10-7(11)5-16-2-1-8-13-4-6(3-12)9(15)14-8/h4,7H,1-2,5H2,(H,13,14,15)
InChIKeyAOWNPTWUDDGPPN-UHFFFAOYSA-N
MW229.19 g/mol
LogP0.47
Rot. Bonds5

About 2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidine-5-carbonitrile

2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 103151250) has the molecular formula C9H9F2N3O2 and a molecular weight of 229.19 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID103151250
Molecular FormulaC9H9F2N3O2
Molecular Weight229.19 g/mol
Exact Mass229.07
IUPAC Name2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(CCOCC(F)F)[nH]c1=O
InChIInChI=1S/C9H9F2N3O2/c10-7(11)5-16-2-1-8-13-4-6(3-12)9(15)14-8/h4,7H,1-2,5H2,(H,13,14,15)
InChIKeyAOWNPTWUDDGPPN-UHFFFAOYSA-N
XLogP0.47
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.19
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146592
2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146593
2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-1H-pyrimidin-6-one
CID 103146646
5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146647
5-(aminomethyl)-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103151251
5-(aminomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103151252
6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-5-carbonitrile
CID 103477018
6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-5-carbonitrile
CID 103477019
6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-5-carbonitrile
CID 104189839
6-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carbonitrile
CID 104189848
6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-5-carbonitrile
CID 113781255
2-[2-(2,2-difluoroethoxy)ethyl]-5-(ethylaminomethyl)-1H-pyrimidin-6-one
CID 114206255

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidine-5-carbonitrile (CID 103151250) is 2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidine-5-carbonitrile is N#Cc1cnc(CCOCC(F)F)[nH]c1=O.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is AOWNPTWUDDGPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2N3O2/c10-7(11)5-16-2-1-8-13-4-6(3-12)9(15)14-8/h4,7H,1-2,5H2,(H,13,14,15).
What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 229.19 g/mol, XLogP of 0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 103151250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).