ethyl 6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H33N3O6 — CID 51366400

IUPACethyl 6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC(C)CC2)NC(=O)NC1c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C23H33N3O6/c1-6-32-22(27)18-16(13-26-11-9-14(2)10-12-26)24-23(28)25-19(18)15-7-8-17(29-3)21(31-5)20(15)30-4/h7-8,14,19H,6,9-13H2,1-5H3,(H2,24,25,28)
InChIKeyXDXIUQCIYZKQQN-UHFFFAOYSA-N
MW447.53 g/mol
LogP2.62
Rot. Bonds8

About ethyl 6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 51366400) has the molecular formula C23H33N3O6 and a molecular weight of 447.53 g/mol. Its IUPAC name is ethyl 6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID51366400
Molecular FormulaC23H33N3O6
Molecular Weight447.53 g/mol
Exact Mass447.24
IUPAC Nameethyl 6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC(C)CC2)NC(=O)NC1c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C23H33N3O6/c1-6-32-22(27)18-16(13-26-11-9-14(2)10-12-26)24-23(28)25-19(18)15-7-8-17(29-3)21(31-5)20(15)30-4/h7-8,14,19H,6,9-13H2,1-5H3,(H2,24,25,28)
InChIKeyXDXIUQCIYZKQQN-UHFFFAOYSA-N
XLogP2.62
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-(2-methoxyphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6491740
ethyl (4S)-4-(2,3-dimethoxyphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92665283
ethyl (4S)-4-(3,4-dimethoxyphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183849
ethyl 4-(2-ethoxyphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366461
ethyl (4R)-4-(2,3-dimethoxyphenyl)-2-oxo-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92665340
ethyl (4S)-4-(2,3-dimethoxyphenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92665319
ethyl 4-(2,5-dimethylphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4915899
ethyl (4R)-4-(2-methoxyphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7456899
ethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184391
ethyl (4R)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184415
ethyl (4S)-4-(2-methoxyphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7456957
ethyl (4S)-2-oxo-6-(pyrrolidin-1-ylmethyl)-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184381

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 51366400) is ethyl 6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCC(C)CC2)NC(=O)NC1c1ccc(OC)c(OC)c1OC.
What is the InChIKey of ethyl 6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is XDXIUQCIYZKQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O6/c1-6-32-22(27)18-16(13-26-11-9-14(2)10-12-26)24-23(28)25-19(18)15-7-8-17(29-3)21(31-5)20(15)30-4/h7-8,14,19H,6,9-13H2,1-5H3,(H2,24,25,28).
What are the key properties of ethyl 6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 447.53 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 51366400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).