ethyl (4S)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H26N2O5 — CID 7121539

IUPACethyl (4S)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCc2ccccc2)c(OCC)c1
InChIInChI=1S/C23H26N2O5/c1-4-28-19-13-17(11-12-18(19)30-14-16-9-7-6-8-10-16)21-20(22(26)29-5-2)15(3)24-23(27)25-21/h6-13,21H,4-5,14H2,1-3H3,(H2,24,25,27)/t21-/m0/s1
InChIKeyWFNMDMFXUSXNJP-NRFANRHFSA-N
MW410.47 g/mol
LogP3.86
Rot. Bonds8

About ethyl (4S)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7121539) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is ethyl (4S)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7121539
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Nameethyl (4S)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCc2ccccc2)c(OCC)c1
InChIInChI=1S/C23H26N2O5/c1-4-28-19-13-17(11-12-18(19)30-14-16-9-7-6-8-10-16)21-20(22(26)29-5-2)15(3)24-23(27)25-21/h6-13,21H,4-5,14H2,1-3H3,(H2,24,25,27)/t21-/m0/s1
InChIKeyWFNMDMFXUSXNJP-NRFANRHFSA-N
XLogP3.86
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (4R)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7121538
benzyl 4-(3,4-diethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843593
2-methoxyethyl (4R)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 39906876
2-methylpropyl 4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846286
benzyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 647137
propyl 4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845654
propyl 4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847268
ethyl (4S)-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 803073
(4R)-4-(4-methoxy-3-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1192679
2-methylpropyl 4-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847238
ethyl (4S)-4-[3-methoxy-4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41056647
2-methylsulfanylethyl (4S)-4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102950

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7121539) is ethyl (4S)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCc2ccccc2)c(OCC)c1.
What is the InChIKey of ethyl (4S)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is WFNMDMFXUSXNJP-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-4-28-19-13-17(11-12-18(19)30-14-16-9-7-6-8-10-16)21-20(22(26)29-5-2)15(3)24-23(27)25-21/h6-13,21H,4-5,14H2,1-3H3,(H2,24,25,27)/t21-/m0/s1.
What are the key properties of ethyl (4S)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 410.47 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7121539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).