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

C21H22N2O5 — CID 2370299

IUPACethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1ccc(O)c(OCC)c1
InChIInChI=1S/C21H22N2O5/c1-3-27-16-12-14(10-11-15(16)24)19-17(20(25)28-4-2)18(22-21(26)23-19)13-8-6-5-7-9-13/h5-12,19,24H,3-4H2,1-2H3,(H2,22,23,26)/t19-/m0/s1
InChIKeyMJZXWGQYRWOMMF-IBGZPJMESA-N
MW382.42 g/mol
LogP3.12
Rot. Bonds6

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

ethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2370299) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is ethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2370299
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Nameethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1ccc(O)c(OCC)c1
InChIInChI=1S/C21H22N2O5/c1-3-27-16-12-14(10-11-15(16)24)19-17(20(25)28-4-2)18(22-21(26)23-19)13-8-6-5-7-9-13/h5-12,19,24H,3-4H2,1-2H3,(H2,22,23,26)/t19-/m0/s1
InChIKeyMJZXWGQYRWOMMF-IBGZPJMESA-N
XLogP3.12
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (4R)-4-(3,4-dihydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2313219
2-[4-[(4R)-5-ethoxycarbonyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]acetic acid
CID 51852574
ethyl (4S)-4-(3,4-dichlorophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1287108
benzyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 647137
ethyl 4-(3-chlorophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3787976
propyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3131461
ethyl 2-oxo-6-phenyl-4-(4-propylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 23988201
ethyl 4-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846822
ethyl (4S)-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 126372456
methyl 4-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844197
ethyl (4R)-4-(5-bromo-2-hydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6596382
4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 4770389

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2370299) is ethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1ccc(O)c(OCC)c1.
What is the InChIKey of ethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is MJZXWGQYRWOMMF-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22N2O5/c1-3-27-16-12-14(10-11-15(16)24)19-17(20(25)28-4-2)18(22-21(26)23-19)13-8-6-5-7-9-13/h5-12,19,24H,3-4H2,1-2H3,(H2,22,23,26)/t19-/m0/s1.
What are the key properties of ethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 382.42 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2370299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).