ethyl 3-methyl-2-oxo-4-[[4-(propylcarbamoyl)piperazin-1-yl]methyl]-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate

C21H31N5O4S — CID 42821944

IUPACethyl 3-methyl-2-oxo-4-[[4-(propylcarbamoyl)piperazin-1-yl]methyl]-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCNC(=O)N1CCN(CC2=C(C(=O)OCC)C(c3ccsc3)NC(=O)N2C)CC1
InChIInChI=1S/C21H31N5O4S/c1-4-7-22-20(28)26-10-8-25(9-11-26)13-16-17(19(27)30-5-2)18(15-6-12-31-14-15)23-21(29)24(16)3/h6,12,14,18H,4-5,7-11,13H2,1-3H3,(H,22,28)(H,23,29)
InChIKeyIEBUFVGAQMIDLS-UHFFFAOYSA-N
MW449.58 g/mol
LogP2.00
Rot. Bonds7

About ethyl 3-methyl-2-oxo-4-[[4-(propylcarbamoyl)piperazin-1-yl]methyl]-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate

ethyl 3-methyl-2-oxo-4-[[4-(propylcarbamoyl)piperazin-1-yl]methyl]-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42821944) has the molecular formula C21H31N5O4S and a molecular weight of 449.58 g/mol. Its IUPAC name is ethyl 3-methyl-2-oxo-4-[[4-(propylcarbamoyl)piperazin-1-yl]methyl]-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-2-oxo-4-[[4-(propylcarbamoyl)piperazin-1-yl]methyl]-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42821944
Molecular FormulaC21H31N5O4S
Molecular Weight449.58 g/mol
Exact Mass449.21
IUPAC Nameethyl 3-methyl-2-oxo-4-[[4-(propylcarbamoyl)piperazin-1-yl]methyl]-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCNC(=O)N1CCN(CC2=C(C(=O)OCC)C(c3ccsc3)NC(=O)N2C)CC1
InChIInChI=1S/C21H31N5O4S/c1-4-7-22-20(28)26-10-8-25(9-11-26)13-16-17(19(27)30-5-2)18(15-6-12-31-14-15)23-21(29)24(16)3/h6,12,14,18H,4-5,7-11,13H2,1-3H3,(H,22,28)(H,23,29)
InChIKeyIEBUFVGAQMIDLS-UHFFFAOYSA-N
XLogP2.00
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-methyl-4-(morpholin-4-ylmethyl)-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 42821585
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 (6S)-3-methyl-6-(2-methylphenyl)-2-oxo-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93140124
ethyl (6R)-3-ethyl-4-[[(3R)-3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 93144085
ethyl (6S)-3-methyl-2-oxo-6-(3-phenoxyphenyl)-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 98360565
ethyl (6R)-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 93139897
ethyl (6R)-4-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 93139570
ethyl 6-(4-fluorophenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821575
ethyl 4-(diethylaminomethyl)-3-methyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 42821587
ethyl (6S)-4-[(4-acetylpiperazin-1-yl)methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139174
ethyl (6R)-6-(2,5-dimethylphenyl)-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93142224
ethyl (6R)-4-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93141022

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-oxo-4-[[4-(propylcarbamoyl)piperazin-1-yl]methyl]-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-methyl-2-oxo-4-[[4-(propylcarbamoyl)piperazin-1-yl]methyl]-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate (CID 42821944) is ethyl 3-methyl-2-oxo-4-[[4-(propylcarbamoyl)piperazin-1-yl]methyl]-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-methyl-2-oxo-4-[[4-(propylcarbamoyl)piperazin-1-yl]methyl]-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-methyl-2-oxo-4-[[4-(propylcarbamoyl)piperazin-1-yl]methyl]-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate is CCCNC(=O)N1CCN(CC2=C(C(=O)OCC)C(c3ccsc3)NC(=O)N2C)CC1.
What is the InChIKey of ethyl 3-methyl-2-oxo-4-[[4-(propylcarbamoyl)piperazin-1-yl]methyl]-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is IEBUFVGAQMIDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O4S/c1-4-7-22-20(28)26-10-8-25(9-11-26)13-16-17(19(27)30-5-2)18(15-6-12-31-14-15)23-21(29)24(16)3/h6,12,14,18H,4-5,7-11,13H2,1-3H3,(H,22,28)(H,23,29).
What are the key properties of ethyl 3-methyl-2-oxo-4-[[4-(propylcarbamoyl)piperazin-1-yl]methyl]-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate?
ethyl 3-methyl-2-oxo-4-[[4-(propylcarbamoyl)piperazin-1-yl]methyl]-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 449.58 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-oxo-4-[[4-(propylcarbamoyl)piperazin-1-yl]methyl]-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42821944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).