ethyl 6-[(5,7-dichloro-2-methylquinolin-8-yl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C24H21Cl2N3O4 — CID 3535951

IUPACethyl 6-[(5,7-dichloro-2-methylquinolin-8-yl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2c(Cl)cc(Cl)c3ccc(C)nc23)NC(=O)NC1c1ccccc1
InChIInChI=1S/C24H21Cl2N3O4/c1-3-32-23(30)19-18(28-24(31)29-20(19)14-7-5-4-6-8-14)12-33-22-17(26)11-16(25)15-10-9-13(2)27-21(15)22/h4-11,20H,3,12H2,1-2H3,(H2,28,29,31)
InChIKeyMCXGSKVKLIMPQD-UHFFFAOYSA-N
MW486.36 g/mol
LogP5.10
Rot. Bonds6

About ethyl 6-[(5,7-dichloro-2-methylquinolin-8-yl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[(5,7-dichloro-2-methylquinolin-8-yl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 3535951) has the molecular formula C24H21Cl2N3O4 and a molecular weight of 486.36 g/mol. Its IUPAC name is ethyl 6-[(5,7-dichloro-2-methylquinolin-8-yl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(5,7-dichloro-2-methylquinolin-8-yl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID3535951
Molecular FormulaC24H21Cl2N3O4
Molecular Weight486.36 g/mol
Exact Mass485.09
IUPAC Nameethyl 6-[(5,7-dichloro-2-methylquinolin-8-yl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2c(Cl)cc(Cl)c3ccc(C)nc23)NC(=O)NC1c1ccccc1
InChIInChI=1S/C24H21Cl2N3O4/c1-3-32-23(30)19-18(28-24(31)29-20(19)14-7-5-4-6-8-14)12-33-22-17(26)11-16(25)15-10-9-13(2)27-21(15)22/h4-11,20H,3,12H2,1-2H3,(H2,28,29,31)
InChIKeyMCXGSKVKLIMPQD-UHFFFAOYSA-N
XLogP5.10
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.36
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(5,7-dichloro-2-methylquinolin-8-yl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(5,7-dichloro-2-methylquinolin-8-yl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 3535951) is ethyl 6-[(5,7-dichloro-2-methylquinolin-8-yl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(5,7-dichloro-2-methylquinolin-8-yl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(5,7-dichloro-2-methylquinolin-8-yl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COc2c(Cl)cc(Cl)c3ccc(C)nc23)NC(=O)NC1c1ccccc1.
What is the InChIKey of ethyl 6-[(5,7-dichloro-2-methylquinolin-8-yl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is MCXGSKVKLIMPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3O4/c1-3-32-23(30)19-18(28-24(31)29-20(19)14-7-5-4-6-8-14)12-33-22-17(26)11-16(25)15-10-9-13(2)27-21(15)22/h4-11,20H,3,12H2,1-2H3,(H2,28,29,31).
What are the key properties of ethyl 6-[(5,7-dichloro-2-methylquinolin-8-yl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[(5,7-dichloro-2-methylquinolin-8-yl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 486.36 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(5,7-dichloro-2-methylquinolin-8-yl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 3535951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).