ethyl 4-[3-(2-chloro-6-methylquinolin-4-yl)oxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C24H22ClN3O4 — CID 102206053

IUPACethyl 4-[3-(2-chloro-6-methylquinolin-4-yl)oxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1cccc(Oc2cc(Cl)nc3ccc(C)cc23)c1
InChIInChI=1S/C24H22ClN3O4/c1-4-31-23(29)21-14(3)26-24(30)28-22(21)15-6-5-7-16(11-15)32-19-12-20(25)27-18-9-8-13(2)10-17(18)19/h5-12,22H,4H2,1-3H3,(H2,26,28,30)
InChIKeyCNNPWUXWVKAPAG-UHFFFAOYSA-N
MW451.91 g/mol
LogP5.18
Rot. Bonds5

About ethyl 4-[3-(2-chloro-6-methylquinolin-4-yl)oxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-[3-(2-chloro-6-methylquinolin-4-yl)oxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 102206053) has the molecular formula C24H22ClN3O4 and a molecular weight of 451.91 g/mol. Its IUPAC name is ethyl 4-[3-(2-chloro-6-methylquinolin-4-yl)oxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(2-chloro-6-methylquinolin-4-yl)oxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID102206053
Molecular FormulaC24H22ClN3O4
Molecular Weight451.91 g/mol
Exact Mass451.13
IUPAC Nameethyl 4-[3-(2-chloro-6-methylquinolin-4-yl)oxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1cccc(Oc2cc(Cl)nc3ccc(C)cc23)c1
InChIInChI=1S/C24H22ClN3O4/c1-4-31-23(29)21-14(3)26-24(30)28-22(21)15-6-5-7-16(11-15)32-19-12-20(25)27-18-9-8-13(2)10-17(18)19/h5-12,22H,4H2,1-3H3,(H2,26,28,30)
InChIKeyCNNPWUXWVKAPAG-UHFFFAOYSA-N
XLogP5.18
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.91
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2-chloro-6-methylquinolin-4-yl)oxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[3-(2-chloro-6-methylquinolin-4-yl)oxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 102206053) is ethyl 4-[3-(2-chloro-6-methylquinolin-4-yl)oxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[3-(2-chloro-6-methylquinolin-4-yl)oxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[3-(2-chloro-6-methylquinolin-4-yl)oxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)NC1c1cccc(Oc2cc(Cl)nc3ccc(C)cc23)c1.
What is the InChIKey of ethyl 4-[3-(2-chloro-6-methylquinolin-4-yl)oxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is CNNPWUXWVKAPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O4/c1-4-31-23(29)21-14(3)26-24(30)28-22(21)15-6-5-7-16(11-15)32-19-12-20(25)27-18-9-8-13(2)10-17(18)19/h5-12,22H,4H2,1-3H3,(H2,26,28,30).
What are the key properties of ethyl 4-[3-(2-chloro-6-methylquinolin-4-yl)oxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-[3-(2-chloro-6-methylquinolin-4-yl)oxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 451.91 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2-chloro-6-methylquinolin-4-yl)oxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 102206053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).