ethyl (6S)-4-[[4-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-6-(2-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C25H36ClN5O4 — CID 93142238

IUPACethyl (6S)-4-[[4-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-6-(2-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)NC(C)(C)C)CC2)N(CC)C(=O)N[C@@H]1c1ccccc1Cl
InChIInChI=1S/C25H36ClN5O4/c1-6-31-19(16-29-12-14-30(15-13-29)24(34)28-25(3,4)5)20(22(32)35-7-2)21(27-23(31)33)17-10-8-9-11-18(17)26/h8-11,21H,6-7,12-16H2,1-5H3,(H,27,33)(H,28,34)/t21-/m1/s1
InChIKeyGGNQJMSCWFDWGO-OAQYLSRUSA-N
MW506.05 g/mol
LogP3.37
Rot. Bonds6

About ethyl (6S)-4-[[4-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-6-(2-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl (6S)-4-[[4-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-6-(2-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93142238) has the molecular formula C25H36ClN5O4 and a molecular weight of 506.05 g/mol. Its IUPAC name is ethyl (6S)-4-[[4-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-6-(2-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-4-[[4-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-6-(2-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID93142238
Molecular FormulaC25H36ClN5O4
Molecular Weight506.05 g/mol
Exact Mass505.25
IUPAC Nameethyl (6S)-4-[[4-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-6-(2-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)NC(C)(C)C)CC2)N(CC)C(=O)N[C@@H]1c1ccccc1Cl
InChIInChI=1S/C25H36ClN5O4/c1-6-31-19(16-29-12-14-30(15-13-29)24(34)28-25(3,4)5)20(22(32)35-7-2)21(27-23(31)33)17-10-8-9-11-18(17)26/h8-11,21H,6-7,12-16H2,1-5H3,(H,27,33)(H,28,34)/t21-/m1/s1
InChIKeyGGNQJMSCWFDWGO-OAQYLSRUSA-N
XLogP3.37
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.05
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (6S)-4-[[4-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-6-(2-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (6R)-4-[[4-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-6-(2,3-dimethoxyphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93144897
ethyl 6-(2-chlorophenyl)-3-ethyl-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42822782
ethyl 4-[[4-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-3-ethyl-6-(4-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822886
ethyl (6S)-4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(2,3-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93144161
ethyl (6S)-4-[[(3S)-4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-6-(2-chlorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98625581
ethyl (6S)-4-[[(3R)-4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-6-(2-chlorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139852
ethyl (6S)-4-[[(3R)-4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98388932
ethyl 6-(2-chlorophenyl)-3-ethyl-2-oxo-4-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 5149437
ethyl (6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93138899
ethyl (6R)-4-[[4-(tert-butylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 98388290
ethyl 6-(2-chlorophenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821543
ethyl (6R)-6-(2,3-dichlorophenyl)-4-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139025

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-4-[[4-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-6-(2-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6S)-4-[[4-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-6-(2-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 93142238) is ethyl (6S)-4-[[4-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-6-(2-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6S)-4-[[4-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-6-(2-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6S)-4-[[4-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-6-(2-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)NC(C)(C)C)CC2)N(CC)C(=O)N[C@@H]1c1ccccc1Cl.
What is the InChIKey of ethyl (6S)-4-[[4-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-6-(2-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is GGNQJMSCWFDWGO-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H36ClN5O4/c1-6-31-19(16-29-12-14-30(15-13-29)24(34)28-25(3,4)5)20(22(32)35-7-2)21(27-23(31)33)17-10-8-9-11-18(17)26/h8-11,21H,6-7,12-16H2,1-5H3,(H,27,33)(H,28,34)/t21-/m1/s1.
What are the key properties of ethyl (6S)-4-[[4-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-6-(2-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6S)-4-[[4-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-6-(2-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 506.05 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-4-[[4-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-6-(2-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93142238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).