2-phenoxyethyl (4R)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H26N2O7 — CID 40782891

IUPAC2-phenoxyethyl (4R)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OCCOc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C23H26N2O7/c1-14-19(22(26)32-11-10-31-16-8-6-5-7-9-16)20(25-23(27)24-14)15-12-17(28-2)21(30-4)18(13-15)29-3/h5-9,12-13,20H,10-11H2,1-4H3,(H2,24,25,27)/t20-/m1/s1
InChIKeyYZXBOVZDFWTYTE-HXUWFJFHSA-N
MW442.47 g/mol
LogP2.96
Rot. Bonds9

About 2-phenoxyethyl (4R)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

2-phenoxyethyl (4R)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 40782891) has the molecular formula C23H26N2O7 and a molecular weight of 442.47 g/mol. Its IUPAC name is 2-phenoxyethyl (4R)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-phenoxyethyl (4R)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID40782891
Molecular FormulaC23H26N2O7
Molecular Weight442.47 g/mol
Exact Mass442.17
IUPAC Name2-phenoxyethyl (4R)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OCCOc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C23H26N2O7/c1-14-19(22(26)32-11-10-31-16-8-6-5-7-9-16)20(25-23(27)24-14)15-12-17(28-2)21(30-4)18(13-15)29-3/h5-9,12-13,20H,10-11H2,1-4H3,(H2,24,25,27)/t20-/m1/s1
InChIKeyYZXBOVZDFWTYTE-HXUWFJFHSA-N
XLogP2.96
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-phenoxyethyl (4S)-4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102848
2-phenoxyethyl (4S)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7125042
2-phenoxyethyl (4R)-4-(2-bromo-4,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40597802
2-phenoxyethyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2854936
2-phenoxyethyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7453476
2-phenoxyethyl (4R)-4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102813
2-methoxyethyl (4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7112424
2-phenoxyethyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103292
[(E)-but-2-enyl] (4S)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7115326
2-methoxyethyl (4R)-4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7066570
2-methoxyethyl 4-[4-[4-[4-[5-(2-methoxyethoxycarbonyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]butoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 21235523
4-[(4S)-6-methyl-2-oxo-5-(2-phenoxyethoxycarbonyl)-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate
CID 7219045

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl (4R)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-phenoxyethyl (4R)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 40782891) is 2-phenoxyethyl (4R)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-phenoxyethyl (4R)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-phenoxyethyl (4R)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OCCOc2ccccc2)cc(OC)c1OC.
What is the InChIKey of 2-phenoxyethyl (4R)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is YZXBOVZDFWTYTE-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H26N2O7/c1-14-19(22(26)32-11-10-31-16-8-6-5-7-9-16)20(25-23(27)24-14)15-12-17(28-2)21(30-4)18(13-15)29-3/h5-9,12-13,20H,10-11H2,1-4H3,(H2,24,25,27)/t20-/m1/s1.
What are the key properties of 2-phenoxyethyl (4R)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-phenoxyethyl (4R)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 442.47 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl (4R)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 40782891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).