benzyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H22N2O5 — CID 647137

IUPACbenzyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1cc(C2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)ccc1O
InChIInChI=1S/C21H22N2O5/c1-3-27-17-11-15(9-10-16(17)24)19-18(13(2)22-21(26)23-19)20(25)28-12-14-7-5-4-6-8-14/h4-11,19,24H,3,12H2,1-2H3,(H2,22,23,26)
InChIKeyRAWRYWNNWGWJLH-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.16
Rot. Bonds6

About benzyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

benzyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 647137) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is benzyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID647137
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Namebenzyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1cc(C2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)ccc1O
InChIInChI=1S/C21H22N2O5/c1-3-27-17-11-15(9-10-16(17)24)19-18(13(2)22-21(26)23-19)20(25)28-12-14-7-5-4-6-8-14/h4-11,19,24H,3,12H2,1-2H3,(H2,22,23,26)
InChIKeyRAWRYWNNWGWJLH-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-(3,4-diethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843593
benzyl (4R)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1092195
benzyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7123801
ethyl (4R)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7121538
ethyl (4S)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7121539
propyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3131461
2,2,2-trifluoroethyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1042375
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
cycloheptyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1238586
ethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2370299
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 benzyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of benzyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 647137) is benzyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for benzyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOc1cc(C2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)ccc1O.
What is the InChIKey of benzyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is RAWRYWNNWGWJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-3-27-17-11-15(9-10-16(17)24)19-18(13(2)22-21(26)23-19)20(25)28-12-14-7-5-4-6-8-14/h4-11,19,24H,3,12H2,1-2H3,(H2,22,23,26).
What are the key properties of benzyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
benzyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 382.42 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 647137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).