methyl 2-[2-(furan-2-carbonyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

C12H9F3N4O4 — CID 2809126

IUPACmethyl 2-[2-(furan-2-carbonyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(NNC(=O)c2ccco2)nc1C(F)(F)F
InChIInChI=1S/C12H9F3N4O4/c1-22-10(21)6-5-16-11(17-8(6)12(13,14)15)19-18-9(20)7-3-2-4-23-7/h2-5H,1H3,(H,18,20)(H,16,17,19)
InChIKeyBCFJDXGWXXDJLK-UHFFFAOYSA-N
MW330.22 g/mol
LogP1.63
Rot. Bonds4

About methyl 2-[2-(furan-2-carbonyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

methyl 2-[2-(furan-2-carbonyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 2809126) has the molecular formula C12H9F3N4O4 and a molecular weight of 330.22 g/mol. Its IUPAC name is methyl 2-[2-(furan-2-carbonyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(furan-2-carbonyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID2809126
Molecular FormulaC12H9F3N4O4
Molecular Weight330.22 g/mol
Exact Mass330.06
IUPAC Namemethyl 2-[2-(furan-2-carbonyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(NNC(=O)c2ccco2)nc1C(F)(F)F
InChIInChI=1S/C12H9F3N4O4/c1-22-10(21)6-5-16-11(17-8(6)12(13,14)15)19-18-9(20)7-3-2-4-23-7/h2-5H,1H3,(H,18,20)(H,16,17,19)
InChIKeyBCFJDXGWXXDJLK-UHFFFAOYSA-N
XLogP1.63
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(furan-2-carbonyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-[2-(furan-2-carbonyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 2809126) is methyl 2-[2-(furan-2-carbonyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-[2-(furan-2-carbonyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-[2-(furan-2-carbonyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is COC(=O)c1cnc(NNC(=O)c2ccco2)nc1C(F)(F)F.
What is the InChIKey of methyl 2-[2-(furan-2-carbonyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is BCFJDXGWXXDJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4O4/c1-22-10(21)6-5-16-11(17-8(6)12(13,14)15)19-18-9(20)7-3-2-4-23-7/h2-5H,1H3,(H,18,20)(H,16,17,19).
What are the key properties of methyl 2-[2-(furan-2-carbonyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
methyl 2-[2-(furan-2-carbonyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 330.22 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(furan-2-carbonyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 2809126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).