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

C26H32N4O5S — CID 42823387

IUPACethyl 3-ethyl-6-(3-methoxyphenyl)-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)c3cccs3)CC2)N(CC)C(=O)NC1c1cccc(OC)c1
InChIInChI=1S/C26H32N4O5S/c1-4-30-20(17-28-11-13-29(14-12-28)24(31)21-10-7-15-36-21)22(25(32)35-5-2)23(27-26(30)33)18-8-6-9-19(16-18)34-3/h6-10,15-16,23H,4-5,11-14,17H2,1-3H3,(H,27,33)
InChIKeyXZWCHNBFRPLQMQ-UHFFFAOYSA-N
MW512.63 g/mol
LogP3.12
Rot. Bonds8

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

ethyl 3-ethyl-6-(3-methoxyphenyl)-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42823387) has the molecular formula C26H32N4O5S and a molecular weight of 512.63 g/mol. Its IUPAC name is ethyl 3-ethyl-6-(3-methoxyphenyl)-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethyl-6-(3-methoxyphenyl)-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42823387
Molecular FormulaC26H32N4O5S
Molecular Weight512.63 g/mol
Exact Mass512.21
IUPAC Nameethyl 3-ethyl-6-(3-methoxyphenyl)-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)c3cccs3)CC2)N(CC)C(=O)NC1c1cccc(OC)c1
InChIInChI=1S/C26H32N4O5S/c1-4-30-20(17-28-11-13-29(14-12-28)24(31)21-10-7-15-36-21)22(25(32)35-5-2)23(27-26(30)33)18-8-6-9-19(16-18)34-3/h6-10,15-16,23H,4-5,11-14,17H2,1-3H3,(H,27,33)
InChIKeyXZWCHNBFRPLQMQ-UHFFFAOYSA-N
XLogP3.12
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
ethyl (6S)-4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]-3-ethyl-6-(3-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98232397
ethyl 6-(2,3-dimethoxyphenyl)-3-ethyl-2-oxo-4-[[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42823339
ethyl (6R)-3-ethyl-6-(3-fluorophenyl)-4-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139598
ethyl (6R)-3-ethyl-4-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 98174625
ethyl 4-[(4-benzoylpiperazin-1-yl)methyl]-6-(3,5-dimethoxyphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821727
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 3-ethyl-4-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42823424
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
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-(3,5-dimethoxyphenyl)-3-ethyl-4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98174418
ethyl (6R)-3-ethyl-6-(3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139092

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-6-(3-methoxyphenyl)-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-ethyl-6-(3-methoxyphenyl)-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate (CID 42823387) is ethyl 3-ethyl-6-(3-methoxyphenyl)-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-ethyl-6-(3-methoxyphenyl)-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-ethyl-6-(3-methoxyphenyl)-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)c3cccs3)CC2)N(CC)C(=O)NC1c1cccc(OC)c1.
What is the InChIKey of ethyl 3-ethyl-6-(3-methoxyphenyl)-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is XZWCHNBFRPLQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5S/c1-4-30-20(17-28-11-13-29(14-12-28)24(31)21-10-7-15-36-21)22(25(32)35-5-2)23(27-26(30)33)18-8-6-9-19(16-18)34-3/h6-10,15-16,23H,4-5,11-14,17H2,1-3H3,(H,27,33).
What are the key properties of ethyl 3-ethyl-6-(3-methoxyphenyl)-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate?
ethyl 3-ethyl-6-(3-methoxyphenyl)-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 512.63 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-6-(3-methoxyphenyl)-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42823387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).