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

C25H36N4O3S — CID 95184238

IUPACethyl (4S)-6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C3CCCCC3)CC2)NC(=O)N[C@H]1c1ccc(SC)cc1
InChIInChI=1S/C25H36N4O3S/c1-3-32-24(30)22-21(17-28-13-15-29(16-14-28)19-7-5-4-6-8-19)26-25(31)27-23(22)18-9-11-20(33-2)12-10-18/h9-12,19,23H,3-8,13-17H2,1-2H3,(H2,26,27,31)/t23-/m0/s1
InChIKeyKOYBCBBXWLWGPQ-QHCPKHFHSA-N
MW472.66 g/mol
LogP3.53
Rot. Bonds7

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

ethyl (4S)-6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 95184238) has the molecular formula C25H36N4O3S and a molecular weight of 472.66 g/mol. Its IUPAC name is ethyl (4S)-6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID95184238
Molecular FormulaC25H36N4O3S
Molecular Weight472.66 g/mol
Exact Mass472.25
IUPAC Nameethyl (4S)-6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C3CCCCC3)CC2)NC(=O)N[C@H]1c1ccc(SC)cc1
InChIInChI=1S/C25H36N4O3S/c1-3-32-24(30)22-21(17-28-13-15-29(16-14-28)19-7-5-4-6-8-19)26-25(31)27-23(22)18-9-11-20(33-2)12-10-18/h9-12,19,23H,3-8,13-17H2,1-2H3,(H2,26,27,31)/t23-/m0/s1
InChIKeyKOYBCBBXWLWGPQ-QHCPKHFHSA-N
XLogP3.53
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.66
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (4S)-6-[(4-methylpiperazin-1-yl)methyl]-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184234
ethyl 6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366377
ethyl (4R)-6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184350
ethyl (4R)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184257
methyl (4R)-6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184324
ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51604736
ethyl 4-(3,4-difluorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366314
ethyl 4-(4-chlorophenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2973255
ethyl (4S)-6-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92690762
ethyl 6-[(4-acetylpiperazin-1-yl)methyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46858404
ethyl (4R)-4-(4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92690212
ethyl 6-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55864797

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 95184238) is ethyl (4S)-6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C3CCCCC3)CC2)NC(=O)N[C@H]1c1ccc(SC)cc1.
What is the InChIKey of ethyl (4S)-6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is KOYBCBBXWLWGPQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H36N4O3S/c1-3-32-24(30)22-21(17-28-13-15-29(16-14-28)19-7-5-4-6-8-19)26-25(31)27-23(22)18-9-11-20(33-2)12-10-18/h9-12,19,23H,3-8,13-17H2,1-2H3,(H2,26,27,31)/t23-/m0/s1.
What are the key properties of ethyl (4S)-6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 472.66 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 95184238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).