ethyl 4-(diethylaminomethyl)-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C21H31N3O5 — CID 42821405

IUPACethyl 4-(diethylaminomethyl)-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(CC)CC)N(C)C(=O)NC1c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H31N3O5/c1-7-24(8-2)13-15-18(20(25)29-9-3)19(22-21(26)23(15)4)14-10-11-16(27-5)17(12-14)28-6/h10-12,19H,7-9,13H2,1-6H3,(H,22,26)
InChIKeyFZTJCXOTOLJGJP-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.56
Rot. Bonds9

About ethyl 4-(diethylaminomethyl)-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl 4-(diethylaminomethyl)-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42821405) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is ethyl 4-(diethylaminomethyl)-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(diethylaminomethyl)-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42821405
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Nameethyl 4-(diethylaminomethyl)-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(CC)CC)N(C)C(=O)NC1c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H31N3O5/c1-7-24(8-2)13-15-18(20(25)29-9-3)19(22-21(26)23(15)4)14-10-11-16(27-5)17(12-14)28-6/h10-12,19H,7-9,13H2,1-6H3,(H,22,26)
InChIKeyFZTJCXOTOLJGJP-UHFFFAOYSA-N
XLogP2.56
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(diethylaminomethyl)-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (6R)-4-(diethylaminomethyl)-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 671870
ethyl (6S)-4-[(2,4-difluorophenoxy)methyl]-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93158385
ethyl (6R)-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-4-[(2-propan-2-ylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93158378
ethyl 4-(diethylaminomethyl)-3-methyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 42821587
ethyl (6R)-4-(diethylaminomethyl)-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93138958
ethyl 6-(3-methoxy-4-propoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2863468
ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821842
ethyl 6-(3,4-dimethoxyphenyl)-3-ethyl-4-[(4-ethylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821395
ethyl (6S)-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-4-[[4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93142392
ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-oxo-4-(piperidin-1-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate
CID 3767310
methyl (6S)-6-(3,4-dimethoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 748022
ethyl 4-[[ethyl(methyl)amino]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821595

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(diethylaminomethyl)-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(diethylaminomethyl)-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 42821405) is ethyl 4-(diethylaminomethyl)-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(diethylaminomethyl)-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(diethylaminomethyl)-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN(CC)CC)N(C)C(=O)NC1c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 4-(diethylaminomethyl)-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is FZTJCXOTOLJGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5/c1-7-24(8-2)13-15-18(20(25)29-9-3)19(22-21(26)23(15)4)14-10-11-16(27-5)17(12-14)28-6/h10-12,19H,7-9,13H2,1-6H3,(H,22,26).
What are the key properties of ethyl 4-(diethylaminomethyl)-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl 4-(diethylaminomethyl)-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 405.50 g/mol, XLogP of 2.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(diethylaminomethyl)-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42821405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).