tert-butyl 4-[(5-ethoxycarbonylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate

C21H26N4O4 — CID 121403602

IUPACtert-butyl 4-[(5-ethoxycarbonylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)c1cnc(NC2CCN(C(=O)OC(C)(C)C)c3ccccc32)nc1
InChIInChI=1S/C21H26N4O4/c1-5-28-18(26)14-12-22-19(23-13-14)24-16-10-11-25(20(27)29-21(2,3)4)17-9-7-6-8-15(16)17/h6-9,12-13,16H,5,10-11H2,1-4H3,(H,22,23,24)
InChIKeyUOKBQOSXHHVEMH-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.95
Rot. Bonds4

About tert-butyl 4-[(5-ethoxycarbonylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl 4-[(5-ethoxycarbonylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 121403602) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is tert-butyl 4-[(5-ethoxycarbonylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-ethoxycarbonylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID121403602
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Nametert-butyl 4-[(5-ethoxycarbonylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)c1cnc(NC2CCN(C(=O)OC(C)(C)C)c3ccccc32)nc1
InChIInChI=1S/C21H26N4O4/c1-5-28-18(26)14-12-22-19(23-13-14)24-16-10-11-25(20(27)29-21(2,3)4)17-9-7-6-8-15(16)17/h6-9,12-13,16H,5,10-11H2,1-4H3,(H,22,23,24)
InChIKeyUOKBQOSXHHVEMH-UHFFFAOYSA-N
XLogP3.95
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[(5-ethoxycarbonylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Related Compounds

N-[2-(2-methyl-3H-indol-3-yl)ethyl]-2-morpholin-4-ylpyrimidine-5-carboxamide
CID 90680607
US8609678, 2-(3,4-dihydroquinolin-1(2H)-yl)-N-(7-(hydroxyamino)-7-oxoheptyl)pyrimidine-5-carboxamide [162]
CID 88055182
3-[3-[[5-Ethoxycarbonyl-2-(2-phenylanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 162372202
3-[3-[[5-Ethoxycarbonyl-2-(3-fluoro-2-methylanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 162372210
US9579320, Example 48
CID 59199574
US9579320, Example 1
CID 87414508
ethyl 7-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 131954255
Ethyl 4-(4-methylanilino)-6-(propan-2-ylamino)pyrimidine-5-carboxylate
CID 44429353
1-[2-(Ethoxymethyl)phenyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
CID 72152613
3-[3-[[5-Ethoxycarbonyl-2-(2-methylanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 172466758
ethyl 4-amino-2-(3,4-dihydroisoquinolin-2(1H)-yl)pyrimidine-5-carboxylate
CID 6472680
Ethyl 4-[(4-methylphenyl)amino]-2-phenylpyrimidine-5-carboxylate
CID 830370

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-ethoxycarbonylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-ethoxycarbonylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate (CID 121403602) is tert-butyl 4-[(5-ethoxycarbonylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-ethoxycarbonylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-ethoxycarbonylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)c1cnc(NC2CCN(C(=O)OC(C)(C)C)c3ccccc32)nc1.
What is the InChIKey of tert-butyl 4-[(5-ethoxycarbonylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is UOKBQOSXHHVEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-5-28-18(26)14-12-22-19(23-13-14)24-16-10-11-25(20(27)29-21(2,3)4)17-9-7-6-8-15(16)17/h6-9,12-13,16H,5,10-11H2,1-4H3,(H,22,23,24).
What are the key properties of tert-butyl 4-[(5-ethoxycarbonylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl 4-[(5-ethoxycarbonylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-ethoxycarbonylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 121403602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).