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

C24H26Cl2N4O4S — CID 98292270

IUPACethyl (6R)-6-(2,4-dichlorophenyl)-3-methyl-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(C)C(=O)N[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H26Cl2N4O4S/c1-3-34-23(32)20-18(14-29-8-10-30(11-9-29)22(31)19-5-4-12-35-19)28(2)24(33)27-21(20)16-7-6-15(25)13-17(16)26/h4-7,12-13,21H,3,8-11,14H2,1-2H3,(H,27,33)/t21-/m0/s1
InChIKeyOAFLNQQOSNKNEM-NRFANRHFSA-N
MW537.47 g/mol
LogP4.03
Rot. Bonds6

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

ethyl (6R)-6-(2,4-dichlorophenyl)-3-methyl-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 98292270) has the molecular formula C24H26Cl2N4O4S and a molecular weight of 537.47 g/mol. Its IUPAC name is ethyl (6R)-6-(2,4-dichlorophenyl)-3-methyl-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-6-(2,4-dichlorophenyl)-3-methyl-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID98292270
Molecular FormulaC24H26Cl2N4O4S
Molecular Weight537.47 g/mol
Exact Mass536.11
IUPAC Nameethyl (6R)-6-(2,4-dichlorophenyl)-3-methyl-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(C)C(=O)N[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H26Cl2N4O4S/c1-3-34-23(32)20-18(14-29-8-10-30(11-9-29)22(31)19-5-4-12-35-19)28(2)24(33)27-21(20)16-7-6-15(25)13-17(16)26/h4-7,12-13,21H,3,8-11,14H2,1-2H3,(H,27,33)/t21-/m0/s1
InChIKeyOAFLNQQOSNKNEM-NRFANRHFSA-N
XLogP4.03
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.47
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (6R)-6-(2,4-dichlorophenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93138914
ethyl (6S)-6-(2,3-dimethoxyphenyl)-3-methyl-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93143456
ethyl 6-(2-chlorophenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821543
ethyl 4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]-3-methyl-6-(2-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821985
ethyl (6R)-6-(2,4-dichlorophenyl)-4-[[(3S)-4-(ethylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93142183
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 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 (6R)-6-(2-chlorophenyl)-4-[[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139781
ethyl 6-(2,4-dimethoxyphenyl)-3-methyl-4-[[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822662
ethyl 6-(4-chlorophenyl)-4-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822068
ethyl 4-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822446
ethyl (6R)-6-(2,3-dichlorophenyl)-3-methyl-4-[[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98292171

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-(2,4-dichlorophenyl)-3-methyl-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6R)-6-(2,4-dichlorophenyl)-3-methyl-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate (CID 98292270) is ethyl (6R)-6-(2,4-dichlorophenyl)-3-methyl-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6R)-6-(2,4-dichlorophenyl)-3-methyl-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6R)-6-(2,4-dichlorophenyl)-3-methyl-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(C)C(=O)N[C@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl (6R)-6-(2,4-dichlorophenyl)-3-methyl-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is OAFLNQQOSNKNEM-NRFANRHFSA-N. The full InChI is InChI=1S/C24H26Cl2N4O4S/c1-3-34-23(32)20-18(14-29-8-10-30(11-9-29)22(31)19-5-4-12-35-19)28(2)24(33)27-21(20)16-7-6-15(25)13-17(16)26/h4-7,12-13,21H,3,8-11,14H2,1-2H3,(H,27,33)/t21-/m0/s1.
What are the key properties of ethyl (6R)-6-(2,4-dichlorophenyl)-3-methyl-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6R)-6-(2,4-dichlorophenyl)-3-methyl-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 537.47 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-6-(2,4-dichlorophenyl)-3-methyl-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 98292270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).