4,6-difluoro-1,4-dihydropyrimidine

C4H4F2N2 — CID 21259053

IUPAC4,6-difluoro-1,4-dihydropyrimidine
SMILESFC1=CC(F)N=CN1
InChIInChI=1S/C4H4F2N2/c5-3-1-4(6)8-2-7-3/h1-3H,(H,7,8)
InChIKeyJKYNMUCERXSWAI-UHFFFAOYSA-N
MW118.09 g/mol
LogP0.72
Rot. Bonds

About 4,6-difluoro-1,4-dihydropyrimidine

4,6-difluoro-1,4-dihydropyrimidine (PubChem CID 21259053) has the molecular formula C4H4F2N2 and a molecular weight of 118.09 g/mol. Its IUPAC name is 4,6-difluoro-1,4-dihydropyrimidine.

Molecular Properties

Compound Name4,6-difluoro-1,4-dihydropyrimidine
PubChem CID21259053
Molecular FormulaC4H4F2N2
Molecular Weight118.09 g/mol
Exact Mass118.03
IUPAC Name4,6-difluoro-1,4-dihydropyrimidine
SMILESFC1=CC(F)N=CN1
InChIInChI=1S/C4H4F2N2/c5-3-1-4(6)8-2-7-3/h1-3H,(H,7,8)
InChIKeyJKYNMUCERXSWAI-UHFFFAOYSA-N
XLogP0.72
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.09
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4-Dihydropyrimidine
CID 5248048
4,4-difluoro-1H-pyrimidine;hydrochloride
CID 66850003
4,4-difluoro-1H-pyrimidine
CID 66850004
2-Fluoro-1,4-dihydropyrimidine
CID 89428894
4,5,6-Trifluoro-1,4-dihydropyrimidine
CID 118888692
6-(Trifluoromethyl)-1,4-dihydropyrimidin-4-amine
CID 121320688
6-Fluoro-1,4-dihydropyrimidine
CID 130243578
4,6-difluoro-4-methyl-1H-pyrimidine
CID 132179863
4,4,6-trifluoro-1H-pyrimidine
CID 151055236
4-chloro-4-fluoro-1H-pyrimidine
CID 173586223
CID 57456851
CID 57456851
1,4-Dihydropyrimidin-6-amine
CID 66649122

Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-1,4-dihydropyrimidine?
The IUPAC name of 4,6-difluoro-1,4-dihydropyrimidine (CID 21259053) is 4,6-difluoro-1,4-dihydropyrimidine.
What is the SMILES notation for 4,6-difluoro-1,4-dihydropyrimidine?
The canonical SMILES for 4,6-difluoro-1,4-dihydropyrimidine is FC1=CC(F)N=CN1.
What is the InChIKey of 4,6-difluoro-1,4-dihydropyrimidine?
The InChIKey is JKYNMUCERXSWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F2N2/c5-3-1-4(6)8-2-7-3/h1-3H,(H,7,8).
What are the key properties of 4,6-difluoro-1,4-dihydropyrimidine?
4,6-difluoro-1,4-dihydropyrimidine has a molecular weight of 118.09 g/mol, XLogP of 0.72, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-1,4-dihydropyrimidine is sourced from PubChem (CID 21259053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).