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

C24H33FN4O4 — CID 93139520

IUPACethyl (6S)-6-(4-fluorophenyl)-3-methyl-4-[[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)C(C)C)[C@H](C)C2)N(C)C(=O)N[C@H]1c1ccc(F)cc1
InChIInChI=1S/C24H33FN4O4/c1-6-33-23(31)20-19(14-28-11-12-29(16(4)13-28)22(30)15(2)3)27(5)24(32)26-21(20)17-7-9-18(25)10-8-17/h7-10,15-16,21H,6,11-14H2,1-5H3,(H,26,32)/t16-,21+/m1/s1
InChIKeyVNCPUEQYUSAMHX-IERDGZPVSA-N
MW460.55 g/mol
LogP2.53
Rot. Bonds6

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

ethyl (6S)-6-(4-fluorophenyl)-3-methyl-4-[[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93139520) has the molecular formula C24H33FN4O4 and a molecular weight of 460.55 g/mol. Its IUPAC name is ethyl (6S)-6-(4-fluorophenyl)-3-methyl-4-[[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-6-(4-fluorophenyl)-3-methyl-4-[[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID93139520
Molecular FormulaC24H33FN4O4
Molecular Weight460.55 g/mol
Exact Mass460.25
IUPAC Nameethyl (6S)-6-(4-fluorophenyl)-3-methyl-4-[[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)C(C)C)[C@H](C)C2)N(C)C(=O)N[C@H]1c1ccc(F)cc1
InChIInChI=1S/C24H33FN4O4/c1-6-33-23(31)20-19(14-28-11-12-29(16(4)13-28)22(30)15(2)3)27(5)24(32)26-21(20)17-7-9-18(25)10-8-17/h7-10,15-16,21H,6,11-14H2,1-5H3,(H,26,32)/t16-,21+/m1/s1
InChIKeyVNCPUEQYUSAMHX-IERDGZPVSA-N
XLogP2.53
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (6S)-6-(4-fluorophenyl)-3-methyl-4-[[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (6R)-4-[[(3R)-4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139521
ethyl (6R)-6-(4-fluorophenyl)-3-methyl-4-[[(3S)-3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98625394
ethyl (6S)-4-[[(3S)-4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 129422837
ethyl (6R)-4-[[(3R)-4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139656
ethyl 6-(3-chlorophenyl)-3-methyl-4-[[3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821795
ethyl (6S)-3-methyl-6-(4-methylphenyl)-4-[[(3S)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 129422988
ethyl (6S)-3-methyl-4-[[(3S)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 129422575
ethyl (6S)-3-methyl-4-[[(3S)-3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 124775253
ethyl (6S)-4-[[(3R)-4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 98292334
ethyl (6S)-4-[[(3R)-4-(ethylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139639
ethyl 6-(4-fluorophenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821575
ethyl (6R)-4-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98625326

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-(4-fluorophenyl)-3-methyl-4-[[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6S)-6-(4-fluorophenyl)-3-methyl-4-[[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 93139520) is ethyl (6S)-6-(4-fluorophenyl)-3-methyl-4-[[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6S)-6-(4-fluorophenyl)-3-methyl-4-[[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6S)-6-(4-fluorophenyl)-3-methyl-4-[[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)C(C)C)[C@H](C)C2)N(C)C(=O)N[C@H]1c1ccc(F)cc1.
What is the InChIKey of ethyl (6S)-6-(4-fluorophenyl)-3-methyl-4-[[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is VNCPUEQYUSAMHX-IERDGZPVSA-N. The full InChI is InChI=1S/C24H33FN4O4/c1-6-33-23(31)20-19(14-28-11-12-29(16(4)13-28)22(30)15(2)3)27(5)24(32)26-21(20)17-7-9-18(25)10-8-17/h7-10,15-16,21H,6,11-14H2,1-5H3,(H,26,32)/t16-,21+/m1/s1.
What are the key properties of ethyl (6S)-6-(4-fluorophenyl)-3-methyl-4-[[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6S)-6-(4-fluorophenyl)-3-methyl-4-[[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 460.55 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-6-(4-fluorophenyl)-3-methyl-4-[[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93139520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).