ethyl (4R)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C25H29FN4O3S — CID 95184257

IUPACethyl (4R)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)N[C@@H]1c1ccc(SC)cc1
InChIInChI=1S/C25H29FN4O3S/c1-3-33-24(31)22-21(27-25(32)28-23(22)17-4-10-20(34-2)11-5-17)16-29-12-14-30(15-13-29)19-8-6-18(26)7-9-19/h4-11,23H,3,12-16H2,1-2H3,(H2,27,28,32)/t23-/m1/s1
InChIKeyPPJWRTHERZBPEL-HSZRJFAPSA-N
MW484.60 g/mol
LogP3.54
Rot. Bonds7

About ethyl (4R)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 95184257) has the molecular formula C25H29FN4O3S and a molecular weight of 484.60 g/mol. Its IUPAC name is ethyl (4R)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID95184257
Molecular FormulaC25H29FN4O3S
Molecular Weight484.60 g/mol
Exact Mass484.19
IUPAC Nameethyl (4R)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)N[C@@H]1c1ccc(SC)cc1
InChIInChI=1S/C25H29FN4O3S/c1-3-33-24(31)22-21(27-25(32)28-23(22)17-4-10-20(34-2)11-5-17)16-29-12-14-30(15-13-29)19-8-6-18(26)7-9-19/h4-11,23H,3,12-16H2,1-2H3,(H2,27,28,32)/t23-/m1/s1
InChIKeyPPJWRTHERZBPEL-HSZRJFAPSA-N
XLogP3.54
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (4R)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51605222
ethyl 4-(4-fluorophenyl)-2-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46276470
ethyl (4S)-6-[(4-methylpiperazin-1-yl)methyl]-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184234
methyl (4S)-4-(4-fluorophenyl)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181414
ethyl (4R)-4-(4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92690212
ethyl (4S)-6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184238
ethyl 6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366340
ethyl (4R)-4-(3,4-difluorophenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183944
methyl 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46858380
ethyl 4-(4-methoxyphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920888
ethyl 6-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46666054
ethyl (4R)-4-(4-chlorophenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51604740

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 95184257) is ethyl (4R)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)N[C@@H]1c1ccc(SC)cc1.
What is the InChIKey of ethyl (4R)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is PPJWRTHERZBPEL-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H29FN4O3S/c1-3-33-24(31)22-21(27-25(32)28-23(22)17-4-10-20(34-2)11-5-17)16-29-12-14-30(15-13-29)19-8-6-18(26)7-9-19/h4-11,23H,3,12-16H2,1-2H3,(H2,27,28,32)/t23-/m1/s1.
What are the key properties of ethyl (4R)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 484.60 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 95184257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).