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

C22H24N2O6 — CID 7102848

IUPAC2-phenoxyethyl (4S)-4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cccc([C@@H]2NC(=O)NC(C)=C2C(=O)OCCOc2ccccc2)c1OC
InChIInChI=1S/C22H24N2O6/c1-14-18(21(25)30-13-12-29-15-8-5-4-6-9-15)19(24-22(26)23-14)16-10-7-11-17(27-2)20(16)28-3/h4-11,19H,12-13H2,1-3H3,(H2,23,24,26)/t19-/m0/s1
InChIKeyLXDLUGBBUIECNR-IBGZPJMESA-N
MW412.44 g/mol
LogP2.95
Rot. Bonds8

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

2-phenoxyethyl (4S)-4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7102848) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is 2-phenoxyethyl (4S)-4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-phenoxyethyl (4S)-4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7102848
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name2-phenoxyethyl (4S)-4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cccc([C@@H]2NC(=O)NC(C)=C2C(=O)OCCOc2ccccc2)c1OC
InChIInChI=1S/C22H24N2O6/c1-14-18(21(25)30-13-12-29-15-8-5-4-6-9-15)19(24-22(26)23-14)16-10-7-11-17(27-2)20(16)28-3/h4-11,19H,12-13H2,1-3H3,(H2,23,24,26)/t19-/m0/s1
InChIKeyLXDLUGBBUIECNR-IBGZPJMESA-N
XLogP2.95
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-phenoxyethyl (4S)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7125042
ethyl (4R)-4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 818245
2-phenoxyethyl (4R)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40782891
2-methylsulfanylethyl (4S)-4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7308297
2-phenoxyethyl (4R)-4-(2-bromo-4,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40597802
2-phenoxyethyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7453476
2-methoxyethyl (4R)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7959844
propyl 4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846435
butyl (4S)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7452009
2-phenoxyethyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2854936
2-phenoxyethyl (4R)-4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102813
2-phenylethyl (4S)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1092138

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl (4S)-4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-phenoxyethyl (4S)-4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7102848) is 2-phenoxyethyl (4S)-4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-phenoxyethyl (4S)-4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-phenoxyethyl (4S)-4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1cccc([C@@H]2NC(=O)NC(C)=C2C(=O)OCCOc2ccccc2)c1OC.
What is the InChIKey of 2-phenoxyethyl (4S)-4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is LXDLUGBBUIECNR-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24N2O6/c1-14-18(21(25)30-13-12-29-15-8-5-4-6-9-15)19(24-22(26)23-14)16-10-7-11-17(27-2)20(16)28-3/h4-11,19H,12-13H2,1-3H3,(H2,23,24,26)/t19-/m0/s1.
What are the key properties of 2-phenoxyethyl (4S)-4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-phenoxyethyl (4S)-4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 412.44 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl (4S)-4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7102848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).