2-phenoxyethyl (6S)-6-(2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C22H24N2O5 — CID 2170381

IUPAC2-phenoxyethyl (6S)-6-(2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOc1ccccc1[C@@H]1NC(=O)N(C)C(C)=C1C(=O)OCCOc1ccccc1
InChIInChI=1S/C22H24N2O5/c1-15-19(21(25)29-14-13-28-16-9-5-4-6-10-16)20(23-22(26)24(15)2)17-11-7-8-12-18(17)27-3/h4-12,20H,13-14H2,1-3H3,(H,23,26)/t20-/m0/s1
InChIKeyLAMDBWKRGVBLAD-FQEVSTJZSA-N
MW396.44 g/mol
LogP3.29
Rot. Bonds7

About 2-phenoxyethyl (6S)-6-(2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

2-phenoxyethyl (6S)-6-(2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 2170381) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 2-phenoxyethyl (6S)-6-(2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-phenoxyethyl (6S)-6-(2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID2170381
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name2-phenoxyethyl (6S)-6-(2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOc1ccccc1[C@@H]1NC(=O)N(C)C(C)=C1C(=O)OCCOc1ccccc1
InChIInChI=1S/C22H24N2O5/c1-15-19(21(25)29-14-13-28-16-9-5-4-6-10-16)20(23-22(26)24(15)2)17-11-7-8-12-18(17)27-3/h4-12,20H,13-14H2,1-3H3,(H,23,26)/t20-/m0/s1
InChIKeyLAMDBWKRGVBLAD-FQEVSTJZSA-N
XLogP3.29
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-phenoxyethyl (6S)-6-(2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-(2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2864928
2-phenoxyethyl (4S)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7125042
2-phenoxyethyl 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2882499
2-methoxyethyl (6R)-6-(2-chlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2166543
methyl 6-[2-[[2-(5-methoxycarbonyl-3,4-dimethyl-2-oxo-1,6-dihydropyrimidin-6-yl)phenoxy]methoxy]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 21235456
2-phenoxyethyl (4S)-4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102848
ethyl 6-(2,5-dimethoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2855342
2-methoxyethyl 3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3122584
propyl (6S)-6-(2-chlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2260418
methyl (6S)-6-(3-methoxy-2-phenylmethoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1310544
2-methoxyethyl (6R)-6-(2,3-dichlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449417
cyclopentyl 3,4-dimethyl-2-oxo-6-(2-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 2864157

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl (6S)-6-(2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-phenoxyethyl (6S)-6-(2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 2170381) is 2-phenoxyethyl (6S)-6-(2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-phenoxyethyl (6S)-6-(2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-phenoxyethyl (6S)-6-(2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is COc1ccccc1[C@@H]1NC(=O)N(C)C(C)=C1C(=O)OCCOc1ccccc1.
What is the InChIKey of 2-phenoxyethyl (6S)-6-(2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is LAMDBWKRGVBLAD-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-15-19(21(25)29-14-13-28-16-9-5-4-6-10-16)20(23-22(26)24(15)2)17-11-7-8-12-18(17)27-3/h4-12,20H,13-14H2,1-3H3,(H,23,26)/t20-/m0/s1.
What are the key properties of 2-phenoxyethyl (6S)-6-(2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
2-phenoxyethyl (6S)-6-(2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 396.44 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl (6S)-6-(2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 2170381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).