2-fluoro-4H-pyrimidine-3-carbonitrile

C5H4FN3 — CID 173435487

IUPAC2-fluoro-4H-pyrimidine-3-carbonitrile
SMILESN#CN1CC=CN=C1F
InChIInChI=1S/C5H4FN3/c6-5-8-2-1-3-9(5)4-7/h1-2H,3H2
InChIKeyMGDQDUHAOHZOLE-UHFFFAOYSA-N
MW125.11 g/mol
LogP0.62
Rot. Bonds

About 2-fluoro-4H-pyrimidine-3-carbonitrile

2-fluoro-4H-pyrimidine-3-carbonitrile (PubChem CID 173435487) has the molecular formula C5H4FN3 and a molecular weight of 125.11 g/mol. Its IUPAC name is 2-fluoro-4H-pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name2-fluoro-4H-pyrimidine-3-carbonitrile
PubChem CID173435487
Molecular FormulaC5H4FN3
Molecular Weight125.11 g/mol
Exact Mass125.04
IUPAC Name2-fluoro-4H-pyrimidine-3-carbonitrile
SMILESN#CN1CC=CN=C1F
InChIInChI=1S/C5H4FN3/c6-5-8-2-1-3-9(5)4-7/h1-2H,3H2
InChIKeyMGDQDUHAOHZOLE-UHFFFAOYSA-N
XLogP0.62
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.11
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-Methyl-3,4-dihydropyrimidine
CID 19788969
3-(trifluoromethyl)-4H-pyrimidine
CID 17897402
3-fluoro-4H-pyrimidine
CID 20540593
2-chloro-3-(trifluoromethyl)-4H-pyrimidine
CID 70220338
1-(trifluoromethyl)-4H-pyrimidine
CID 175890234
3-prop-2-enyl-4H-pyrimidine
CID 22448489
3,3-dimethyl-4H-pyrimidin-3-ium
CID 53636451
4H-pyrimidine-3-carbonitrile
CID 53866791
2-chloro-3-methyl-4H-pyrimidine
CID 54163804
2-chloro-4H-pyrimidine-3-carbonitrile
CID 54332051
3-ethenyl-4H-pyrimidine
CID 54536105
3-ethynyl-4H-pyrimidine
CID 91057305

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4H-pyrimidine-3-carbonitrile?
The IUPAC name of 2-fluoro-4H-pyrimidine-3-carbonitrile (CID 173435487) is 2-fluoro-4H-pyrimidine-3-carbonitrile.
What is the SMILES notation for 2-fluoro-4H-pyrimidine-3-carbonitrile?
The canonical SMILES for 2-fluoro-4H-pyrimidine-3-carbonitrile is N#CN1CC=CN=C1F.
What is the InChIKey of 2-fluoro-4H-pyrimidine-3-carbonitrile?
The InChIKey is MGDQDUHAOHZOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4FN3/c6-5-8-2-1-3-9(5)4-7/h1-2H,3H2.
What are the key properties of 2-fluoro-4H-pyrimidine-3-carbonitrile?
2-fluoro-4H-pyrimidine-3-carbonitrile has a molecular weight of 125.11 g/mol, XLogP of 0.62, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4H-pyrimidine-3-carbonitrile is sourced from PubChem (CID 173435487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).