ethyl 4-[3-(4-methoxyphenyl)-8-methyl-2-oxochromen-6-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C25H24N2O6 — CID 71574504

IUPACethyl 4-[3-(4-methoxyphenyl)-8-methyl-2-oxochromen-6-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1cc(C)c2oc(=O)c(-c3ccc(OC)cc3)cc2c1
InChIInChI=1S/C25H24N2O6/c1-5-32-24(29)20-14(3)26-25(30)27-21(20)16-10-13(2)22-17(11-16)12-19(23(28)33-22)15-6-8-18(31-4)9-7-15/h6-12,21H,5H2,1-4H3,(H2,26,27,30)
InChIKeyTUXABCWABVBVOV-UHFFFAOYSA-N
MW448.48 g/mol
LogP3.97
Rot. Bonds5

About ethyl 4-[3-(4-methoxyphenyl)-8-methyl-2-oxochromen-6-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-[3-(4-methoxyphenyl)-8-methyl-2-oxochromen-6-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 71574504) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is ethyl 4-[3-(4-methoxyphenyl)-8-methyl-2-oxochromen-6-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(4-methoxyphenyl)-8-methyl-2-oxochromen-6-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID71574504
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Nameethyl 4-[3-(4-methoxyphenyl)-8-methyl-2-oxochromen-6-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1cc(C)c2oc(=O)c(-c3ccc(OC)cc3)cc2c1
InChIInChI=1S/C25H24N2O6/c1-5-32-24(29)20-14(3)26-25(30)27-21(20)16-10-13(2)22-17(11-16)12-19(23(28)33-22)15-6-8-18(31-4)9-7-15/h6-12,21H,5H2,1-4H3,(H2,26,27,30)
InChIKeyTUXABCWABVBVOV-UHFFFAOYSA-N
XLogP3.97
TPSA106.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-methoxyphenyl)-8-methyl-2-oxochromen-6-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[3-(4-methoxyphenyl)-8-methyl-2-oxochromen-6-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 71574504) is ethyl 4-[3-(4-methoxyphenyl)-8-methyl-2-oxochromen-6-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[3-(4-methoxyphenyl)-8-methyl-2-oxochromen-6-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[3-(4-methoxyphenyl)-8-methyl-2-oxochromen-6-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)NC1c1cc(C)c2oc(=O)c(-c3ccc(OC)cc3)cc2c1.
What is the InChIKey of ethyl 4-[3-(4-methoxyphenyl)-8-methyl-2-oxochromen-6-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is TUXABCWABVBVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6/c1-5-32-24(29)20-14(3)26-25(30)27-21(20)16-10-13(2)22-17(11-16)12-19(23(28)33-22)15-6-8-18(31-4)9-7-15/h6-12,21H,5H2,1-4H3,(H2,26,27,30).
What are the key properties of ethyl 4-[3-(4-methoxyphenyl)-8-methyl-2-oxochromen-6-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-[3-(4-methoxyphenyl)-8-methyl-2-oxochromen-6-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 448.48 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-methoxyphenyl)-8-methyl-2-oxochromen-6-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 71574504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).