[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-chloroquinoline-6-carboxylate

C22H18ClN3O6 — CID 55730036

IUPAC[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-chloroquinoline-6-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2ccc3nc(Cl)ccc3c2)NC(=O)NC1c1ccco1
InChIInChI=1S/C22H18ClN3O6/c1-2-30-21(28)18-15(25-22(29)26-19(18)16-4-3-9-31-16)11-32-20(27)13-5-7-14-12(10-13)6-8-17(23)24-14/h3-10,19H,2,11H2,1H3,(H2,25,26,29)
InChIKeyCXDHJYHXSBITMV-UHFFFAOYSA-N
MW455.85 g/mol
LogP3.51
Rot. Bonds6

About [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-chloroquinoline-6-carboxylate

[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-chloroquinoline-6-carboxylate (PubChem CID 55730036) has the molecular formula C22H18ClN3O6 and a molecular weight of 455.85 g/mol. Its IUPAC name is [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-chloroquinoline-6-carboxylate.

Molecular Properties

Compound Name[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-chloroquinoline-6-carboxylate
PubChem CID55730036
Molecular FormulaC22H18ClN3O6
Molecular Weight455.85 g/mol
Exact Mass455.09
IUPAC Name[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-chloroquinoline-6-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2ccc3nc(Cl)ccc3c2)NC(=O)NC1c1ccco1
InChIInChI=1S/C22H18ClN3O6/c1-2-30-21(28)18-15(25-22(29)26-19(18)16-4-3-9-31-16)11-32-20(27)13-5-7-14-12(10-13)6-8-17(23)24-14/h3-10,19H,2,11H2,1H3,(H2,25,26,29)
InChIKeyCXDHJYHXSBITMV-UHFFFAOYSA-N
XLogP3.51
TPSA119.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.85
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-chloroquinoline-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-Ethyl 6-methyl 4-[(2-furylmethyl)amino]-3,6-quinolinedicarboxylate
CID 1167246
4-[(Furan-2-ylmethyl)-amino]-quinoline-3,6-dicarboxylic acid diethyl ester
CID 645564
1-[(2-Chloro-8-methylquinolin-3-yl)methyl]-3-(3-cyanophenyl)-1-(furan-2-ylmethyl)urea
CID 1439943
1-(2-Chloro-6,8-dimethyl-quinolin-3-ylmethyl)-1-furan-2-ylmethyl-3-o-tolyl-urea
CID 1457596
[2-(Furan-2-ylmethylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2364135
[2-(Furan-2-ylmethylamino)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate
CID 2364854
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-6-methyl-2-phenylquinoline-4-carboxamide
CID 24687278
[2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 2553264
N-[(2-chloro-6-methylquinolin-3-yl)methyl]-1-(furan-2-yl)-N-[(2-methoxyquinolin-3-yl)methyl]methanamine
CID 162656010
1-(2-Chloro-6,8-dimethyl-quinolin-3-ylmethyl)-1-furan-2-ylmethyl-3-p-tolyl-urea
CID 1457597
[2-[(2-Chlorophenyl)methylamino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 2481003
2-(2-Furyl)cinchoninic acid [2-[(3-chlorobenzyl)amino]-2-keto-ethyl] ester
CID 16348095

Frequently Asked Questions

What is the IUPAC name of [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-chloroquinoline-6-carboxylate?
The IUPAC name of [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-chloroquinoline-6-carboxylate (CID 55730036) is [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-chloroquinoline-6-carboxylate.
What is the SMILES notation for [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-chloroquinoline-6-carboxylate?
The canonical SMILES for [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-chloroquinoline-6-carboxylate is CCOC(=O)C1=C(COC(=O)c2ccc3nc(Cl)ccc3c2)NC(=O)NC1c1ccco1.
What is the InChIKey of [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-chloroquinoline-6-carboxylate?
The InChIKey is CXDHJYHXSBITMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O6/c1-2-30-21(28)18-15(25-22(29)26-19(18)16-4-3-9-31-16)11-32-20(27)13-5-7-14-12(10-13)6-8-17(23)24-14/h3-10,19H,2,11H2,1H3,(H2,25,26,29).
What are the key properties of [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-chloroquinoline-6-carboxylate?
[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-chloroquinoline-6-carboxylate has a molecular weight of 455.85 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-chloroquinoline-6-carboxylate is sourced from PubChem (CID 55730036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).