ethyl 2-hydrazinyl-4-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylate

C9H9F5N4O2 — CID 21220651

IUPACethyl 2-hydrazinyl-4-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NN)nc1C(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F5N4O2/c1-2-20-6(19)4-3-16-7(18-15)17-5(4)8(10,11)9(12,13)14/h3H,2,15H2,1H3,(H,16,17,18)
InChIKeyZZCKBUPYMPIQJO-UHFFFAOYSA-N
MW300.19 g/mol
LogP1.59
Rot. Bonds4

About ethyl 2-hydrazinyl-4-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylate

ethyl 2-hydrazinyl-4-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylate (PubChem CID 21220651) has the molecular formula C9H9F5N4O2 and a molecular weight of 300.19 g/mol. Its IUPAC name is ethyl 2-hydrazinyl-4-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-hydrazinyl-4-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylate
PubChem CID21220651
Molecular FormulaC9H9F5N4O2
Molecular Weight300.19 g/mol
Exact Mass300.06
IUPAC Nameethyl 2-hydrazinyl-4-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NN)nc1C(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F5N4O2/c1-2-20-6(19)4-3-16-7(18-15)17-5(4)8(10,11)9(12,13)14/h3H,2,15H2,1H3,(H,16,17,18)
InChIKeyZZCKBUPYMPIQJO-UHFFFAOYSA-N
XLogP1.59
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(cyclopropylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 102972606
ethyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 58542568
ethyl 4-benzyl-2-hydrazinylpyrimidine-5-carboxylate
CID 21220622
ethyl 2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 134914820
ethyl 2-(4-butylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808715
ethyl 4-amino-2-(methylamino)pyrimidine-5-carboxylate
CID 116646909
ethyl 4-(5-chlorothiophen-2-yl)-2-hydrazinylpyrimidine-5-carboxylate
CID 131850390
ethyl 2-[[(2-chloroacetyl)amino]methyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 166415202
ethyl 2-[2-(furan-2-carbonyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808705
ethyl 2-[(2-amino-2-methylpropyl)amino]-4-methylpyrimidine-5-carboxylate
CID 83181700
ethyl 4-methyl-2-(4,4,4-trifluorobutylamino)pyrimidine-5-carboxylate
CID 83178372
ethyl 2-[2-(2,4-dichlorobenzoyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808694

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydrazinyl-4-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-hydrazinyl-4-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylate (CID 21220651) is ethyl 2-hydrazinyl-4-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-hydrazinyl-4-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-hydrazinyl-4-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NN)nc1C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 2-hydrazinyl-4-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylate?
The InChIKey is ZZCKBUPYMPIQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F5N4O2/c1-2-20-6(19)4-3-16-7(18-15)17-5(4)8(10,11)9(12,13)14/h3H,2,15H2,1H3,(H,16,17,18).
What are the key properties of ethyl 2-hydrazinyl-4-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylate?
ethyl 2-hydrazinyl-4-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylate has a molecular weight of 300.19 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydrazinyl-4-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 21220651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).