3,4-dihydro-2H-quinolin-1-yl-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone

C21H17F3N4O — CID 109314651

IUPAC3,4-dihydro-2H-quinolin-1-yl-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone
SMILESO=C(c1ccnc(Nc2ccc(C(F)(F)F)cc2)n1)N1CCCc2ccccc21
InChIInChI=1S/C21H17F3N4O/c22-21(23,24)15-7-9-16(10-8-15)26-20-25-12-11-17(27-20)19(29)28-13-3-5-14-4-1-2-6-18(14)28/h1-2,4,6-12H,3,5,13H2,(H,25,26,27)
InChIKeyNTCJRBZBOCSXRU-UHFFFAOYSA-N
MW398.39 g/mol
LogP4.83
Rot. Bonds3

About 3,4-dihydro-2H-quinolin-1-yl-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone

3,4-dihydro-2H-quinolin-1-yl-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone (PubChem CID 109314651) has the molecular formula C21H17F3N4O and a molecular weight of 398.39 g/mol. Its IUPAC name is 3,4-dihydro-2H-quinolin-1-yl-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-quinolin-1-yl-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone
PubChem CID109314651
Molecular FormulaC21H17F3N4O
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name3,4-dihydro-2H-quinolin-1-yl-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone
SMILESO=C(c1ccnc(Nc2ccc(C(F)(F)F)cc2)n1)N1CCCc2ccccc21
InChIInChI=1S/C21H17F3N4O/c22-21(23,24)15-7-9-16(10-8-15)26-20-25-12-11-17(27-20)19(29)28-13-3-5-14-4-1-2-6-18(14)28/h1-2,4,6-12H,3,5,13H2,(H,25,26,27)
InChIKeyNTCJRBZBOCSXRU-UHFFFAOYSA-N
XLogP4.83
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 109314663
3,4-dihydro-2H-quinolin-1-yl-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]methanone
CID 109314648
3,4-dihydro-2H-quinolin-1-yl-[2-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone
CID 109314677
2,3-dihydroindol-1-yl-[2-(4-ethylanilino)pyrimidin-4-yl]methanone
CID 109314466
3,4-dihydro-2H-quinolin-1-yl-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]methanone
CID 109307503
methyl 2-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109314656
1-[4-[2-[4-(trifluoromethyl)anilino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109303213
[2-(butylamino)pyrimidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 109296398
[2-(3-chloroanilino)pyrimidin-4-yl]-(2,3-dihydroindol-1-yl)methanone
CID 109314479
3,4-dihydro-2H-quinolin-1-yl-[2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]methanone
CID 109303958
3-[[4-(2,3-dihydroindole-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile
CID 109314533
[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 109309749

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-quinolin-1-yl-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone?
The IUPAC name of 3,4-dihydro-2H-quinolin-1-yl-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone (CID 109314651) is 3,4-dihydro-2H-quinolin-1-yl-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone.
What is the SMILES notation for 3,4-dihydro-2H-quinolin-1-yl-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone?
The canonical SMILES for 3,4-dihydro-2H-quinolin-1-yl-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone is O=C(c1ccnc(Nc2ccc(C(F)(F)F)cc2)n1)N1CCCc2ccccc21.
What is the InChIKey of 3,4-dihydro-2H-quinolin-1-yl-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone?
The InChIKey is NTCJRBZBOCSXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O/c22-21(23,24)15-7-9-16(10-8-15)26-20-25-12-11-17(27-20)19(29)28-13-3-5-14-4-1-2-6-18(14)28/h1-2,4,6-12H,3,5,13H2,(H,25,26,27).
What are the key properties of 3,4-dihydro-2H-quinolin-1-yl-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone?
3,4-dihydro-2H-quinolin-1-yl-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone has a molecular weight of 398.39 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-quinolin-1-yl-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone is sourced from PubChem (CID 109314651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).