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

C15H11F3N4O2 — CID 134914820

IUPACethyl 2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2ccc(C#N)cc2)nc1C(F)(F)F
InChIInChI=1S/C15H11F3N4O2/c1-2-24-13(23)11-8-20-14(22-12(11)15(16,17)18)21-10-5-3-9(7-19)4-6-10/h3-6,8H,2H2,1H3,(H,20,21,22)
InChIKeyCPZYRMKRPIDEGK-UHFFFAOYSA-N
MW336.27 g/mol
LogP3.29
Rot. Bonds4

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

ethyl 2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 134914820) has the molecular formula C15H11F3N4O2 and a molecular weight of 336.27 g/mol. Its IUPAC name is ethyl 2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID134914820
Molecular FormulaC15H11F3N4O2
Molecular Weight336.27 g/mol
Exact Mass336.08
IUPAC Nameethyl 2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2ccc(C#N)cc2)nc1C(F)(F)F
InChIInChI=1S/C15H11F3N4O2/c1-2-24-13(23)11-8-20-14(22-12(11)15(16,17)18)21-10-5-3-9(7-19)4-6-10/h3-6,8H,2H2,1H3,(H,20,21,22)
InChIKeyCPZYRMKRPIDEGK-UHFFFAOYSA-N
XLogP3.29
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(4-butylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808715
[(2E)-2-ethenylpenta-2,4-dienyl] 2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 142863982
ethyl 2-(cyclopropylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 102972606
2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 175672865
[2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclopentylmethyl)carbamate
CID 68621550
2-(3-bromoanilino)-N-[(4-cyanophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10367694
ethyl 2-hydrazinyl-4-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylate
CID 21220651
ethyl 2-[2-(furan-2-carbonyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808705
ethyl 2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 3522145
ethyl 2-[2-(2,4-dichlorobenzoyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808694
4-[[4-[2-[(2-hydroxy-2-methylpropyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-2-yl]amino]benzonitrile
CID 67983174
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-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 134914820) is ethyl 2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Nc2ccc(C#N)cc2)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is CPZYRMKRPIDEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O2/c1-2-24-13(23)11-8-20-14(22-12(11)15(16,17)18)21-10-5-3-9(7-19)4-6-10/h3-6,8H,2H2,1H3,(H,20,21,22).
What are the key properties of ethyl 2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
ethyl 2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 336.27 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 134914820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).