6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-5-carbonitrile

C9H7F4N3O2 — CID 103477018

IUPAC6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(COCC(F)(F)C(F)F)[nH]c1=O
InChIInChI=1S/C9H7F4N3O2/c10-8(11)9(12,13)4-18-3-6-15-2-5(1-14)7(17)16-6/h2,8H,3-4H2,(H,15,16,17)
InChIKeySOGPRQCMOYEVGI-UHFFFAOYSA-N
MW265.17 g/mol
LogP1.06
Rot. Bonds5

About 6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-5-carbonitrile

6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-5-carbonitrile (PubChem CID 103477018) has the molecular formula C9H7F4N3O2 and a molecular weight of 265.17 g/mol. Its IUPAC name is 6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-5-carbonitrile
PubChem CID103477018
Molecular FormulaC9H7F4N3O2
Molecular Weight265.17 g/mol
Exact Mass265.05
IUPAC Name6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(COCC(F)(F)C(F)F)[nH]c1=O
InChIInChI=1S/C9H7F4N3O2/c10-8(11)9(12,13)4-18-3-6-15-2-5(1-14)7(17)16-6/h2,8H,3-4H2,(H,15,16,17)
InChIKeySOGPRQCMOYEVGI-UHFFFAOYSA-N
XLogP1.06
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.17
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 103151250
6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-5-carbonitrile
CID 103477019
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-ethoxypropyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 116734531
2-(methoxymethyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 121598624
6-oxo-2-(propan-2-yloxymethyl)-1H-pyrimidine-5-carbonitrile
CID 133671581

Frequently Asked Questions

What is the IUPAC name of 6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-5-carbonitrile (CID 103477018) is 6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-5-carbonitrile is N#Cc1cnc(COCC(F)(F)C(F)F)[nH]c1=O.
What is the InChIKey of 6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-5-carbonitrile?
The InChIKey is SOGPRQCMOYEVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F4N3O2/c10-8(11)9(12,13)4-18-3-6-15-2-5(1-14)7(17)16-6/h2,8H,3-4H2,(H,15,16,17).
What are the key properties of 6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-5-carbonitrile?
6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-5-carbonitrile has a molecular weight of 265.17 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 103477018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).