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

C25H30N4O5S — CID 93139570

IUPACethyl (6R)-4-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)c3cccc(OC)c3)CC2)N(C)C(=O)N[C@H]1c1ccsc1
InChIInChI=1S/C25H30N4O5S/c1-4-34-24(31)21-20(27(2)25(32)26-22(21)18-8-13-35-16-18)15-28-9-11-29(12-10-28)23(30)17-6-5-7-19(14-17)33-3/h5-8,13-14,16,22H,4,9-12,15H2,1-3H3,(H,26,32)/t22-/m0/s1
InChIKeySMHSVKXOWCXNJG-QFIPXVFZSA-N
MW498.61 g/mol
LogP2.73
Rot. Bonds7

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

ethyl (6R)-4-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93139570) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is ethyl (6R)-4-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-4-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID93139570
Molecular FormulaC25H30N4O5S
Molecular Weight498.61 g/mol
Exact Mass498.19
IUPAC Nameethyl (6R)-4-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)c3cccc(OC)c3)CC2)N(C)C(=O)N[C@H]1c1ccsc1
InChIInChI=1S/C25H30N4O5S/c1-4-34-24(31)21-20(27(2)25(32)26-22(21)18-8-13-35-16-18)15-28-9-11-29(12-10-28)23(30)17-6-5-7-19(14-17)33-3/h5-8,13-14,16,22H,4,9-12,15H2,1-3H3,(H,26,32)/t22-/m0/s1
InChIKeySMHSVKXOWCXNJG-QFIPXVFZSA-N
XLogP2.73
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (6R)-4-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-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 6-(4-chlorophenyl)-4-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822068
ethyl (6R)-4-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139620
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 6-(3-methoxyphenyl)-3-methyl-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42822748
ethyl 3-methyl-2-oxo-4-[[4-(propylcarbamoyl)piperazin-1-yl]methyl]-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 42821944
ethyl 3-methyl-4-(morpholin-4-ylmethyl)-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 42821585
ethyl (6R)-4-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 98232266
ethyl 4-[[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methyl]-6-(3,5-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821758
ethyl 6-(4-chlorophenyl)-4-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822066
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-methoxyphenoxy)methyl]-3-methyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 42835342
ethyl 4-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-phenyl-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42823461

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-4-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 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) is ethyl (6R)-4-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6R)-4-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6R)-4-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)c3cccc(OC)c3)CC2)N(C)C(=O)N[C@H]1c1ccsc1.
What is the InChIKey of ethyl (6R)-4-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is SMHSVKXOWCXNJG-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-4-34-24(31)21-20(27(2)25(32)26-22(21)18-8-13-35-16-18)15-28-9-11-29(12-10-28)23(30)17-6-5-7-19(14-17)33-3/h5-8,13-14,16,22H,4,9-12,15H2,1-3H3,(H,26,32)/t22-/m0/s1.
What are the key properties of ethyl (6R)-4-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6R)-4-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 498.61 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-4-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93139570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).