2-methoxyethyl 4-(2-ethoxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H24N2O5 — CID 4605044

IUPAC2-methoxyethyl 4-(2-ethoxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1ccc2ccccc2c1C1NC(=O)NC(C)=C1C(=O)OCCOC
InChIInChI=1S/C21H24N2O5/c1-4-27-16-10-9-14-7-5-6-8-15(14)18(16)19-17(13(2)22-21(25)23-19)20(24)28-12-11-26-3/h5-10,19H,4,11-12H2,1-3H3,(H2,22,23,25)
InChIKeyHTQFMMLIVOVMFD-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.06
Rot. Bonds7

About 2-methoxyethyl 4-(2-ethoxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

2-methoxyethyl 4-(2-ethoxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 4605044) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 2-methoxyethyl 4-(2-ethoxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 4-(2-ethoxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID4605044
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name2-methoxyethyl 4-(2-ethoxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1ccc2ccccc2c1C1NC(=O)NC(C)=C1C(=O)OCCOC
InChIInChI=1S/C21H24N2O5/c1-4-27-16-10-9-14-7-5-6-8-15(14)18(16)19-17(13(2)22-21(25)23-19)20(24)28-12-11-26-3/h5-10,19H,4,11-12H2,1-3H3,(H2,22,23,25)
InChIKeyHTQFMMLIVOVMFD-UHFFFAOYSA-N
XLogP3.06
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-(2-ethoxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-methoxyethyl 4-(2-ethoxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 4605044) is 2-methoxyethyl 4-(2-ethoxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl 4-(2-ethoxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl 4-(2-ethoxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOc1ccc2ccccc2c1C1NC(=O)NC(C)=C1C(=O)OCCOC.
What is the InChIKey of 2-methoxyethyl 4-(2-ethoxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is HTQFMMLIVOVMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-4-27-16-10-9-14-7-5-6-8-15(14)18(16)19-17(13(2)22-21(25)23-19)20(24)28-12-11-26-3/h5-10,19H,4,11-12H2,1-3H3,(H2,22,23,25).
What are the key properties of 2-methoxyethyl 4-(2-ethoxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-methoxyethyl 4-(2-ethoxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 384.43 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-(2-ethoxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 4605044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).