ethyl 2-(4-butylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate

C18H20F3N3O2 — CID 2808715

IUPACethyl 2-(4-butylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCCCc1ccc(Nc2ncc(C(=O)OCC)c(C(F)(F)F)n2)cc1
InChIInChI=1S/C18H20F3N3O2/c1-3-5-6-12-7-9-13(10-8-12)23-17-22-11-14(16(25)26-4-2)15(24-17)18(19,20)21/h7-11H,3-6H2,1-2H3,(H,22,23,24)
InChIKeyFCSYGUCOLIPONN-UHFFFAOYSA-N
MW367.37 g/mol
LogP4.76
Rot. Bonds7

About ethyl 2-(4-butylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate

ethyl 2-(4-butylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 2808715) has the molecular formula C18H20F3N3O2 and a molecular weight of 367.37 g/mol. Its IUPAC name is ethyl 2-(4-butylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-butylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID2808715
Molecular FormulaC18H20F3N3O2
Molecular Weight367.37 g/mol
Exact Mass367.15
IUPAC Nameethyl 2-(4-butylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCCCc1ccc(Nc2ncc(C(=O)OCC)c(C(F)(F)F)n2)cc1
InChIInChI=1S/C18H20F3N3O2/c1-3-5-6-12-7-9-13(10-8-12)23-17-22-11-14(16(25)26-4-2)15(24-17)18(19,20)21/h7-11H,3-6H2,1-2H3,(H,22,23,24)
InChIKeyFCSYGUCOLIPONN-UHFFFAOYSA-N
XLogP4.76
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 134914820
ethyl 2-(cyclopropylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 102972606
2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 175672865
ethyl 2-[2-(furan-2-carbonyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808705
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-[2-(2,4-dichlorobenzoyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808694
ethyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 58542568
ethyl 2-[[(2-chloroacetyl)amino]methyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 166415202
[(2E)-2-ethenylpenta-2,4-dienyl] 2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 142863982
ethyl 2-anilino-4-(4-fluorophenyl)pyrimidine-5-carboxylate
CID 12690152
6-(4-butylanilino)pyridine-3-carboxylic acid
CID 43378526

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-butylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(4-butylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 2808715) is ethyl 2-(4-butylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-butylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(4-butylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate is CCCCc1ccc(Nc2ncc(C(=O)OCC)c(C(F)(F)F)n2)cc1.
What is the InChIKey of ethyl 2-(4-butylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is FCSYGUCOLIPONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2/c1-3-5-6-12-7-9-13(10-8-12)23-17-22-11-14(16(25)26-4-2)15(24-17)18(19,20)21/h7-11H,3-6H2,1-2H3,(H,22,23,24).
What are the key properties of ethyl 2-(4-butylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
ethyl 2-(4-butylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 367.37 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-butylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 2808715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).