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

C22H31N3O3 — CID 4915899

IUPACethyl 4-(2,5-dimethylphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC(C)CC2)NC(=O)NC1c1cc(C)ccc1C
InChIInChI=1S/C22H31N3O3/c1-5-28-21(26)19-18(13-25-10-8-14(2)9-11-25)23-22(27)24-20(19)17-12-15(3)6-7-16(17)4/h6-7,12,14,20H,5,8-11,13H2,1-4H3,(H2,23,24,27)
InChIKeyCDWAOFDGNBVYJO-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.21
Rot. Bonds5

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

ethyl 4-(2,5-dimethylphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 4915899) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is ethyl 4-(2,5-dimethylphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,5-dimethylphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID4915899
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Nameethyl 4-(2,5-dimethylphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC(C)CC2)NC(=O)NC1c1cc(C)ccc1C
InChIInChI=1S/C22H31N3O3/c1-5-28-21(26)19-18(13-25-10-8-14(2)9-11-25)23-22(27)24-20(19)17-12-15(3)6-7-16(17)4/h6-7,12,14,20H,5,8-11,13H2,1-4H3,(H2,23,24,27)
InChIKeyCDWAOFDGNBVYJO-UHFFFAOYSA-N
XLogP3.21
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

ethyl 4-(2,5-dimethylphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4915900
ethyl 6-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4916909
methyl 4-(2,5-dimethylphenyl)-6-[(4-ethylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6484364
ethyl 4-(2-ethoxyphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366461
methyl (4R)-6-(azepan-1-ylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9430081
methyl (4R)-4-(2,5-dimethylphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7234179
ethyl 4-(2-methoxyphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6491740
methyl 4-(2,5-dimethylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2981624
ethyl (4R)-4-(3,4-difluorophenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183876
ethyl 6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366400
ethyl 4-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4293970
ethyl (4S)-4-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7720762

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,5-dimethylphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2,5-dimethylphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 4915899) is ethyl 4-(2,5-dimethylphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2,5-dimethylphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2,5-dimethylphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCC(C)CC2)NC(=O)NC1c1cc(C)ccc1C.
What is the InChIKey of ethyl 4-(2,5-dimethylphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is CDWAOFDGNBVYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-5-28-21(26)19-18(13-25-10-8-14(2)9-11-25)23-22(27)24-20(19)17-12-15(3)6-7-16(17)4/h6-7,12,14,20H,5,8-11,13H2,1-4H3,(H2,23,24,27).
What are the key properties of ethyl 4-(2,5-dimethylphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(2,5-dimethylphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 385.51 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,5-dimethylphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 4915899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).