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

C17H25N3O3S — CID 42821587

IUPACethyl 4-(diethylaminomethyl)-3-methyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(CC)CC)N(C)C(=O)NC1c1ccsc1
InChIInChI=1S/C17H25N3O3S/c1-5-20(6-2)10-13-14(16(21)23-7-3)15(12-8-9-24-11-12)18-17(22)19(13)4/h8-9,11,15H,5-7,10H2,1-4H3,(H,18,22)
InChIKeyOPDJYWQHWDXXFT-UHFFFAOYSA-N
MW351.47 g/mol
LogP2.60
Rot. Bonds7

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

ethyl 4-(diethylaminomethyl)-3-methyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42821587) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is ethyl 4-(diethylaminomethyl)-3-methyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(diethylaminomethyl)-3-methyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42821587
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Nameethyl 4-(diethylaminomethyl)-3-methyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(CC)CC)N(C)C(=O)NC1c1ccsc1
InChIInChI=1S/C17H25N3O3S/c1-5-20(6-2)10-13-14(16(21)23-7-3)15(12-8-9-24-11-12)18-17(22)19(13)4/h8-9,11,15H,5-7,10H2,1-4H3,(H,18,22)
InChIKeyOPDJYWQHWDXXFT-UHFFFAOYSA-N
XLogP2.60
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(diethylaminomethyl)-3-methyl-2-oxo-6-thiophen-3-yl-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 4-[(4-methoxyphenoxy)methyl]-3-methyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 42835342
ethyl 3-methyl-4-(morpholin-4-ylmethyl)-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 42821585
ethyl 4-(diethylaminomethyl)-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821405
ethyl (6R)-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 11922372
ethyl (6R)-4-(diethylaminomethyl)-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93138958
ethyl 3-butyl-4-methyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 18171054
ethyl 3-methyl-2-oxo-4-[[4-(propylcarbamoyl)piperazin-1-yl]methyl]-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 42821944
ethyl (6S)-4-[[(3R)-4-(ethylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 129422977
ethyl 4-[(4-acetylphenoxy)methyl]-3-ethyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 46002896
ethyl 3-ethyl-4-[(2-fluorophenoxy)methyl]-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 46002894
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)-3-methyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(diethylaminomethyl)-3-methyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate (CID 42821587) is ethyl 4-(diethylaminomethyl)-3-methyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(diethylaminomethyl)-3-methyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(diethylaminomethyl)-3-methyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN(CC)CC)N(C)C(=O)NC1c1ccsc1.
What is the InChIKey of ethyl 4-(diethylaminomethyl)-3-methyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is OPDJYWQHWDXXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-5-20(6-2)10-13-14(16(21)23-7-3)15(12-8-9-24-11-12)18-17(22)19(13)4/h8-9,11,15H,5-7,10H2,1-4H3,(H,18,22).
What are the key properties of ethyl 4-(diethylaminomethyl)-3-methyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate?
ethyl 4-(diethylaminomethyl)-3-methyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 351.47 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(diethylaminomethyl)-3-methyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42821587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).