ethyl 3-ethyl-4-[[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

C26H32N4O4S — CID 42822253

IUPACethyl 3-ethyl-4-[[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)c3cccs3)C(C)C2)N(CC)C(=O)NC1c1ccccc1
InChIInChI=1S/C26H32N4O4S/c1-4-29-20(17-28-13-14-30(18(3)16-28)24(31)21-12-9-15-35-21)22(25(32)34-5-2)23(27-26(29)33)19-10-7-6-8-11-19/h6-12,15,18,23H,4-5,13-14,16-17H2,1-3H3,(H,27,33)
InChIKeyIXOVIPZWKRXARC-UHFFFAOYSA-N
MW496.63 g/mol
LogP3.50
Rot. Bonds7

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

ethyl 3-ethyl-4-[[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42822253) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is ethyl 3-ethyl-4-[[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethyl-4-[[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42822253
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC Nameethyl 3-ethyl-4-[[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)c3cccs3)C(C)C2)N(CC)C(=O)NC1c1ccccc1
InChIInChI=1S/C26H32N4O4S/c1-4-29-20(17-28-13-14-30(18(3)16-28)24(31)21-12-9-15-35-21)22(25(32)34-5-2)23(27-26(29)33)19-10-7-6-8-11-19/h6-12,15,18,23H,4-5,13-14,16-17H2,1-3H3,(H,27,33)
InChIKeyIXOVIPZWKRXARC-UHFFFAOYSA-N
XLogP3.50
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-ethyl-4-[[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (6R)-3-ethyl-6-(4-methoxyphenyl)-4-[[(3R)-3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93142143
ethyl (6R)-6-(4-tert-butylphenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98625669
ethyl (6S)-6-(3,4-dichlorophenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 129424434
ethyl (6R)-3-ethyl-4-[[(3S)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 98625844
ethyl (6R)-3-ethyl-4-[[(3S)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 98625852
ethyl (6S)-3-ethyl-4-[[(3S)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 129424613
ethyl (6R)-3-ethyl-2-oxo-6-phenyl-4-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 28575250
ethyl (6S)-6-(2-chlorophenyl)-4-[[(3R)-3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 98184114
ethyl (6S)-4-[[(3S)-4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(4-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 129422506
ethyl 3-ethyl-6-(3-methoxyphenyl)-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42823387
ethyl 4-[(4-benzoyl-3-methylpiperazin-1-yl)methyl]-6-(3,4-dimethoxyphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821817
ethyl 6-(3,5-dimethoxyphenyl)-3-ethyl-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42821725

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-4-[[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-ethyl-4-[[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 42822253) is ethyl 3-ethyl-4-[[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-ethyl-4-[[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-ethyl-4-[[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)c3cccs3)C(C)C2)N(CC)C(=O)NC1c1ccccc1.
What is the InChIKey of ethyl 3-ethyl-4-[[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is IXOVIPZWKRXARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-4-29-20(17-28-13-14-30(18(3)16-28)24(31)21-12-9-15-35-21)22(25(32)34-5-2)23(27-26(29)33)19-10-7-6-8-11-19/h6-12,15,18,23H,4-5,13-14,16-17H2,1-3H3,(H,27,33).
What are the key properties of ethyl 3-ethyl-4-[[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
ethyl 3-ethyl-4-[[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 496.63 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-4-[[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42822253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).