ethyl 2-[4-[4-(trifluoromethyl)anilino]quinazolin-7-yl]pyridine-3-carboxylate

C23H17F3N4O2 — CID 23537173

IUPACethyl 2-[4-[4-(trifluoromethyl)anilino]quinazolin-7-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1-c1ccc2c(Nc3ccc(C(F)(F)F)cc3)ncnc2c1
InChIInChI=1S/C23H17F3N4O2/c1-2-32-22(31)18-4-3-11-27-20(18)14-5-10-17-19(12-14)28-13-29-21(17)30-16-8-6-15(7-9-16)23(24,25)26/h3-13H,2H2,1H3,(H,28,29,30)
InChIKeyPTCMHOSRVONPOX-UHFFFAOYSA-N
MW438.41 g/mol
LogP5.63
Rot. Bonds5

About ethyl 2-[4-[4-(trifluoromethyl)anilino]quinazolin-7-yl]pyridine-3-carboxylate

ethyl 2-[4-[4-(trifluoromethyl)anilino]quinazolin-7-yl]pyridine-3-carboxylate (PubChem CID 23537173) has the molecular formula C23H17F3N4O2 and a molecular weight of 438.41 g/mol. Its IUPAC name is ethyl 2-[4-[4-(trifluoromethyl)anilino]quinazolin-7-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[4-(trifluoromethyl)anilino]quinazolin-7-yl]pyridine-3-carboxylate
PubChem CID23537173
Molecular FormulaC23H17F3N4O2
Molecular Weight438.41 g/mol
Exact Mass438.13
IUPAC Nameethyl 2-[4-[4-(trifluoromethyl)anilino]quinazolin-7-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1-c1ccc2c(Nc3ccc(C(F)(F)F)cc3)ncnc2c1
InChIInChI=1S/C23H17F3N4O2/c1-2-32-22(31)18-4-3-11-27-20(18)14-5-10-17-19(12-14)28-13-29-21(17)30-16-8-6-15(7-9-16)23(24,25)26/h3-13H,2H2,1H3,(H,28,29,30)
InChIKeyPTCMHOSRVONPOX-UHFFFAOYSA-N
XLogP5.63
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.41
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Antrafenine
CID 68723
CX-5279
CID 72200387
2-(benzyloxymethyl)-N-(4-(trifluoromethyl)phenyl)-7-(3-(trifluoromethyl)pyridin-2-yl)quinazolin-4-amine
CID 9985117
2,2-Difluoroethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
CID 156861578
Methyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate
CID 1418188
3-(2-Pyridin-3-yl-quinazolin-4-ylamino)-benzoic acid methyl ester
CID 1186125
2-{[2-(Quinolin-6-ylamino)pyrimidin-4-yl]amino}benzoic acid
CID 23647266
Ethyl 4-((2-(pyridin-3-yl)quinazolin-4-yl)amino)benzoate
CID 1186128
3-{[3-Carbamoyl-7-(2,4-Dimethoxypyrimidin-5-Yl)quinolin-4-Yl]amino}benzoic Acid
CID 57336253
ethyl 4-(3-(2-aminoquinazolin-6-yl)-4-methyl-2-oxopyridin-1(2H)-yl)benzoate
CID 24879244
5-(3,5-Difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53318248
5-[3-(Trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53326157

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-(trifluoromethyl)anilino]quinazolin-7-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[4-[4-(trifluoromethyl)anilino]quinazolin-7-yl]pyridine-3-carboxylate (CID 23537173) is ethyl 2-[4-[4-(trifluoromethyl)anilino]quinazolin-7-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[4-[4-(trifluoromethyl)anilino]quinazolin-7-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[4-[4-(trifluoromethyl)anilino]quinazolin-7-yl]pyridine-3-carboxylate is CCOC(=O)c1cccnc1-c1ccc2c(Nc3ccc(C(F)(F)F)cc3)ncnc2c1.
What is the InChIKey of ethyl 2-[4-[4-(trifluoromethyl)anilino]quinazolin-7-yl]pyridine-3-carboxylate?
The InChIKey is PTCMHOSRVONPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O2/c1-2-32-22(31)18-4-3-11-27-20(18)14-5-10-17-19(12-14)28-13-29-21(17)30-16-8-6-15(7-9-16)23(24,25)26/h3-13H,2H2,1H3,(H,28,29,30).
What are the key properties of ethyl 2-[4-[4-(trifluoromethyl)anilino]quinazolin-7-yl]pyridine-3-carboxylate?
ethyl 2-[4-[4-(trifluoromethyl)anilino]quinazolin-7-yl]pyridine-3-carboxylate has a molecular weight of 438.41 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-(trifluoromethyl)anilino]quinazolin-7-yl]pyridine-3-carboxylate is sourced from PubChem (CID 23537173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).