6-(difluoromethyl)-1,3-dimethyl-5-nitropyrimidine-2,4-dione

C7H7F2N3O4 — CID 99986037

IUPAC6-(difluoromethyl)-1,3-dimethyl-5-nitropyrimidine-2,4-dione
SMILESCn1c(C(F)F)c([N+](=O)[O-])c(=O)n(C)c1=O
InChIInChI=1S/C7H7F2N3O4/c1-10-3(5(8)9)4(12(15)16)6(13)11(2)7(10)14/h5H,1-2H3
InChIKeyGLEHROYCUVGDPD-UHFFFAOYSA-N
MW235.15 g/mol
LogP-0.07
Rot. Bonds2

About 6-(difluoromethyl)-1,3-dimethyl-5-nitropyrimidine-2,4-dione

6-(difluoromethyl)-1,3-dimethyl-5-nitropyrimidine-2,4-dione (PubChem CID 99986037) has the molecular formula C7H7F2N3O4 and a molecular weight of 235.15 g/mol. Its IUPAC name is 6-(difluoromethyl)-1,3-dimethyl-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(difluoromethyl)-1,3-dimethyl-5-nitropyrimidine-2,4-dione
PubChem CID99986037
Molecular FormulaC7H7F2N3O4
Molecular Weight235.15 g/mol
Exact Mass235.04
IUPAC Name6-(difluoromethyl)-1,3-dimethyl-5-nitropyrimidine-2,4-dione
SMILESCn1c(C(F)F)c([N+](=O)[O-])c(=O)n(C)c1=O
InChIInChI=1S/C7H7F2N3O4/c1-10-3(5(8)9)4(12(15)16)6(13)11(2)7(10)14/h5H,1-2H3
InChIKeyGLEHROYCUVGDPD-UHFFFAOYSA-N
XLogP-0.07
TPSA87.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.15
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-1,3-dimethyl-5-nitropyrimidine-2,4-dione?
The IUPAC name of 6-(difluoromethyl)-1,3-dimethyl-5-nitropyrimidine-2,4-dione (CID 99986037) is 6-(difluoromethyl)-1,3-dimethyl-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 6-(difluoromethyl)-1,3-dimethyl-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 6-(difluoromethyl)-1,3-dimethyl-5-nitropyrimidine-2,4-dione is Cn1c(C(F)F)c([N+](=O)[O-])c(=O)n(C)c1=O.
What is the InChIKey of 6-(difluoromethyl)-1,3-dimethyl-5-nitropyrimidine-2,4-dione?
The InChIKey is GLEHROYCUVGDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2N3O4/c1-10-3(5(8)9)4(12(15)16)6(13)11(2)7(10)14/h5H,1-2H3.
What are the key properties of 6-(difluoromethyl)-1,3-dimethyl-5-nitropyrimidine-2,4-dione?
6-(difluoromethyl)-1,3-dimethyl-5-nitropyrimidine-2,4-dione has a molecular weight of 235.15 g/mol, XLogP of -0.07, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-1,3-dimethyl-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 99986037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).