ethyl 2-[2-(2,4-dichlorobenzoyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

C15H11Cl2F3N4O3 — CID 2808694

IUPACethyl 2-[2-(2,4-dichlorobenzoyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NNC(=O)c2ccc(Cl)cc2Cl)nc1C(F)(F)F
InChIInChI=1S/C15H11Cl2F3N4O3/c1-2-27-13(26)9-6-21-14(22-11(9)15(18,19)20)24-23-12(25)8-4-3-7(16)5-10(8)17/h3-6H,2H2,1H3,(H,23,25)(H,21,22,24)
InChIKeyGLNPBEUISZGJHX-UHFFFAOYSA-N
MW423.18 g/mol
LogP3.74
Rot. Bonds5

About ethyl 2-[2-(2,4-dichlorobenzoyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

ethyl 2-[2-(2,4-dichlorobenzoyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 2808694) has the molecular formula C15H11Cl2F3N4O3 and a molecular weight of 423.18 g/mol. Its IUPAC name is ethyl 2-[2-(2,4-dichlorobenzoyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(2,4-dichlorobenzoyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID2808694
Molecular FormulaC15H11Cl2F3N4O3
Molecular Weight423.18 g/mol
Exact Mass422.02
IUPAC Nameethyl 2-[2-(2,4-dichlorobenzoyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NNC(=O)c2ccc(Cl)cc2Cl)nc1C(F)(F)F
InChIInChI=1S/C15H11Cl2F3N4O3/c1-2-27-13(26)9-6-21-14(22-11(9)15(18,19)20)24-23-12(25)8-4-3-7(16)5-10(8)17/h3-6H,2H2,1H3,(H,23,25)(H,21,22,24)
InChIKeyGLNPBEUISZGJHX-UHFFFAOYSA-N
XLogP3.74
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.18
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-(furan-2-carbonyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808705
ethyl 2-(3-chloro-4-fluorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808656
ethyl 2-(cyclopropylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 102972606
fluoroform;methyl 2-[2-(4-methylbenzoyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 143326662
ethyl 2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 134914820
ethyl 2-(4-butylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808715
ethyl 2-[[(2-chloroacetyl)amino]methyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 166415202
methyl 2-[2-(furan-2-carbonyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2809126
ethyl 4-[[5-amino-6-[2-(2,4-dichlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 19146373
ethyl 2-hydrazinyl-4-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylate
CID 21220651
ethyl 2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 3522145
ethyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 58542568

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2,4-dichlorobenzoyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[2-(2,4-dichlorobenzoyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 2808694) is ethyl 2-[2-(2,4-dichlorobenzoyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-(2,4-dichlorobenzoyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[2-(2,4-dichlorobenzoyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NNC(=O)c2ccc(Cl)cc2Cl)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-[2-(2,4-dichlorobenzoyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is GLNPBEUISZGJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2F3N4O3/c1-2-27-13(26)9-6-21-14(22-11(9)15(18,19)20)24-23-12(25)8-4-3-7(16)5-10(8)17/h3-6H,2H2,1H3,(H,23,25)(H,21,22,24).
What are the key properties of ethyl 2-[2-(2,4-dichlorobenzoyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
ethyl 2-[2-(2,4-dichlorobenzoyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 423.18 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2,4-dichlorobenzoyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 2808694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).