ethyl (6R)-3-ethyl-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

C22H32N4O5S — CID 28575200

IUPACethyl (6R)-3-ethyl-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(S(=O)(=O)CC)CC2)N(CC)C(=O)N[C@@H]1c1ccccc1
InChIInChI=1S/C22H32N4O5S/c1-4-26-18(16-24-12-14-25(15-13-24)32(29,30)6-3)19(21(27)31-5-2)20(23-22(26)28)17-10-8-7-9-11-17/h7-11,20H,4-6,12-16H2,1-3H3,(H,23,28)/t20-/m1/s1
InChIKeyFKMCJRNLTJXMPA-HXUWFJFHSA-N
MW464.59 g/mol
LogP1.56
Rot. Bonds8

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

ethyl (6R)-3-ethyl-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 28575200) has the molecular formula C22H32N4O5S and a molecular weight of 464.59 g/mol. Its IUPAC name is ethyl (6R)-3-ethyl-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-3-ethyl-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID28575200
Molecular FormulaC22H32N4O5S
Molecular Weight464.59 g/mol
Exact Mass464.21
IUPAC Nameethyl (6R)-3-ethyl-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(S(=O)(=O)CC)CC2)N(CC)C(=O)N[C@@H]1c1ccccc1
InChIInChI=1S/C22H32N4O5S/c1-4-26-18(16-24-12-14-25(15-13-24)32(29,30)6-3)19(21(27)31-5-2)20(23-22(26)28)17-10-8-7-9-11-17/h7-11,20H,4-6,12-16H2,1-3H3,(H,23,28)/t20-/m1/s1
InChIKeyFKMCJRNLTJXMPA-HXUWFJFHSA-N
XLogP1.56
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl (6S)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-ethyl-6-(4-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139900
ethyl 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-ethyl-6-(4-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822911
ethyl 3-ethyl-4-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 17025222
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 3-ethyl-4-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 17025126
ethyl (6S)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 93139700
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-6-(3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139092
ethyl 3-ethyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 6613464
ethyl 4-[(4-benzoylpiperazin-1-yl)methyl]-6-(3,5-dimethoxyphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821727
ethyl 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42822484
ethyl (6R)-3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93139110

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-3-ethyl-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6R)-3-ethyl-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 28575200) is ethyl (6R)-3-ethyl-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6R)-3-ethyl-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6R)-3-ethyl-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(S(=O)(=O)CC)CC2)N(CC)C(=O)N[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (6R)-3-ethyl-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is FKMCJRNLTJXMPA-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H32N4O5S/c1-4-26-18(16-24-12-14-25(15-13-24)32(29,30)6-3)19(21(27)31-5-2)20(23-22(26)28)17-10-8-7-9-11-17/h7-11,20H,4-6,12-16H2,1-3H3,(H,23,28)/t20-/m1/s1.
What are the key properties of ethyl (6R)-3-ethyl-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6R)-3-ethyl-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 464.59 g/mol, XLogP of 1.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-3-ethyl-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 28575200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).