methyl 2-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)pyrimidin-2-yl]amino]benzoate

C22H20N4O3 — CID 109314656

IUPACmethyl 2-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nccc(C(=O)N2CCCc3ccccc32)n1
InChIInChI=1S/C22H20N4O3/c1-29-21(28)16-9-3-4-10-17(16)24-22-23-13-12-18(25-22)20(27)26-14-6-8-15-7-2-5-11-19(15)26/h2-5,7,9-13H,6,8,14H2,1H3,(H,23,24,25)
InChIKeyQWBYBKFWIADQTD-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.60
Rot. Bonds4

About methyl 2-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)pyrimidin-2-yl]amino]benzoate

methyl 2-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)pyrimidin-2-yl]amino]benzoate (PubChem CID 109314656) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is methyl 2-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)pyrimidin-2-yl]amino]benzoate
PubChem CID109314656
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Namemethyl 2-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nccc(C(=O)N2CCCc3ccccc32)n1
InChIInChI=1S/C22H20N4O3/c1-29-21(28)16-9-3-4-10-17(16)24-22-23-13-12-18(25-22)20(27)26-14-6-8-15-7-2-5-11-19(15)26/h2-5,7,9-13H,6,8,14H2,1H3,(H,23,24,25)
InChIKeyQWBYBKFWIADQTD-UHFFFAOYSA-N
XLogP3.60
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)pyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

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
methyl 2-[[6-(3,4-dihydro-2H-quinoline-1-carbonyl)pyridazin-3-yl]amino]benzoate
CID 109127494
2,3-dihydroindol-1-yl-[2-(2-methoxyanilino)pyrimidin-4-yl]methanone
CID 109314490
methyl 2-[[4-(2-methyl-2,3-dihydroindole-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109318302
methyl 2-[[4-(2,3-dihydroindole-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 109335497
3,4-dihydro-2H-quinolin-1-yl-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone
CID 109314651
3,4-dihydro-2H-quinolin-1-yl-[2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]methanone
CID 109303958
[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-(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-(pyridin-4-ylmethylamino)pyrimidin-4-yl]methanone
CID 109307503

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 2-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)pyrimidin-2-yl]amino]benzoate (CID 109314656) is methyl 2-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)pyrimidin-2-yl]amino]benzoate is COC(=O)c1ccccc1Nc1nccc(C(=O)N2CCCc3ccccc32)n1.
What is the InChIKey of methyl 2-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)pyrimidin-2-yl]amino]benzoate?
The InChIKey is QWBYBKFWIADQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-29-21(28)16-9-3-4-10-17(16)24-22-23-13-12-18(25-22)20(27)26-14-6-8-15-7-2-5-11-19(15)26/h2-5,7,9-13H,6,8,14H2,1H3,(H,23,24,25).
What are the key properties of methyl 2-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)pyrimidin-2-yl]amino]benzoate?
methyl 2-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)pyrimidin-2-yl]amino]benzoate has a molecular weight of 388.43 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109314656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).