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

C20H15F3N4O — CID 109314677

IUPAC3,4-dihydro-2H-quinolin-1-yl-[2-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone
SMILESO=C(c1ccnc(Nc2ccc(F)c(F)c2F)n1)N1CCCc2ccccc21
InChIInChI=1S/C20H15F3N4O/c21-13-7-8-14(18(23)17(13)22)25-20-24-10-9-15(26-20)19(28)27-11-3-5-12-4-1-2-6-16(12)27/h1-2,4,6-10H,3,5,11H2,(H,24,25,26)
InChIKeyGKUVLQOKCJTWCY-UHFFFAOYSA-N
MW384.36 g/mol
LogP4.23
Rot. Bonds3

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

3,4-dihydro-2H-quinolin-1-yl-[2-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone (PubChem CID 109314677) has the molecular formula C20H15F3N4O and a molecular weight of 384.36 g/mol. Its IUPAC name is 3,4-dihydro-2H-quinolin-1-yl-[2-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-quinolin-1-yl-[2-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone
PubChem CID109314677
Molecular FormulaC20H15F3N4O
Molecular Weight384.36 g/mol
Exact Mass384.12
IUPAC Name3,4-dihydro-2H-quinolin-1-yl-[2-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone
SMILESO=C(c1ccnc(Nc2ccc(F)c(F)c2F)n1)N1CCCc2ccccc21
InChIInChI=1S/C20H15F3N4O/c21-13-7-8-14(18(23)17(13)22)25-20-24-10-9-15(26-20)19(28)27-11-3-5-12-4-1-2-6-16(12)27/h1-2,4,6-10H,3,5,11H2,(H,24,25,26)
InChIKeyGKUVLQOKCJTWCY-UHFFFAOYSA-N
XLogP4.23
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109314656
3,4-dihydro-2H-quinolin-1-yl-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone
CID 109314651
(4-methylpiperazin-1-yl)-[2-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone
CID 109302365
[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
[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 109309749
3,4-dihydro-2H-quinolin-1-yl-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]methanone
CID 109307503
[2-(butylamino)pyrimidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 109296398
2,3-dihydroindol-1-yl-[2-(4-ethylanilino)pyrimidin-4-yl]methanone
CID 109314466
[2-(3-chloroanilino)pyrimidin-4-yl]-(2,3-dihydroindol-1-yl)methanone
CID 109314479
2,3-dihydroindol-1-yl-[2-(2-methoxyanilino)pyrimidin-4-yl]methanone
CID 109314490
[4-(2,6-difluoroanilino)-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 109219687

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-quinolin-1-yl-[2-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone?
The IUPAC name of 3,4-dihydro-2H-quinolin-1-yl-[2-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone (CID 109314677) is 3,4-dihydro-2H-quinolin-1-yl-[2-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone.
What is the SMILES notation for 3,4-dihydro-2H-quinolin-1-yl-[2-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone?
The canonical SMILES for 3,4-dihydro-2H-quinolin-1-yl-[2-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone is O=C(c1ccnc(Nc2ccc(F)c(F)c2F)n1)N1CCCc2ccccc21.
What is the InChIKey of 3,4-dihydro-2H-quinolin-1-yl-[2-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone?
The InChIKey is GKUVLQOKCJTWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O/c21-13-7-8-14(18(23)17(13)22)25-20-24-10-9-15(26-20)19(28)27-11-3-5-12-4-1-2-6-16(12)27/h1-2,4,6-10H,3,5,11H2,(H,24,25,26).
What are the key properties of 3,4-dihydro-2H-quinolin-1-yl-[2-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone?
3,4-dihydro-2H-quinolin-1-yl-[2-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone has a molecular weight of 384.36 g/mol, XLogP of 4.23, 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-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone is sourced from PubChem (CID 109314677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).