ethyl 4-(4-cyclohexylsulfanylphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H28N2O3S — CID 110844664

IUPACethyl 4-(4-cyclohexylsulfanylphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CC)NC(=O)NC1c1ccc(SC2CCCCC2)cc1
InChIInChI=1S/C21H28N2O3S/c1-3-17-18(20(24)26-4-2)19(23-21(25)22-17)14-10-12-16(13-11-14)27-15-8-6-5-7-9-15/h10-13,15,19H,3-9H2,1-2H3,(H2,22,23,25)
InChIKeyOYAAWYFJNZNLBN-UHFFFAOYSA-N
MW388.53 g/mol
LogP4.69
Rot. Bonds6

About ethyl 4-(4-cyclohexylsulfanylphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(4-cyclohexylsulfanylphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110844664) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is ethyl 4-(4-cyclohexylsulfanylphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-cyclohexylsulfanylphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110844664
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Nameethyl 4-(4-cyclohexylsulfanylphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CC)NC(=O)NC1c1ccc(SC2CCCCC2)cc1
InChIInChI=1S/C21H28N2O3S/c1-3-17-18(20(24)26-4-2)19(23-21(25)22-17)14-10-12-16(13-11-14)27-15-8-6-5-7-9-15/h10-13,15,19H,3-9H2,1-2H3,(H2,22,23,25)
InChIKeyOYAAWYFJNZNLBN-UHFFFAOYSA-N
XLogP4.69
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 4-(4-cyclohexylsulfanylphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-(4-cyclohexyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844066
ethyl (4R)-6-(cyclopentylsulfanylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7542841
ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 867966
ethyl 6-ethyl-2-oxo-4-[4-(4-propan-2-ylphenoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845643
ethyl (4S)-6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184238
ethyl 6-(aminomethyl)-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71682288
ethyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylphenyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1258460
cyclohexylmethyl 6-ethyl-4-(3-hydroxy-4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71588045
ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51604736
ethyl (4R)-6-(iodomethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1109021
ethyl (4S)-6-[(4-methylpiperazin-1-yl)methyl]-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184234
ethyl 4-(4-chlorophenyl)-6-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24577457

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-cyclohexylsulfanylphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-cyclohexylsulfanylphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110844664) is ethyl 4-(4-cyclohexylsulfanylphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-cyclohexylsulfanylphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-cyclohexylsulfanylphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CC)NC(=O)NC1c1ccc(SC2CCCCC2)cc1.
What is the InChIKey of ethyl 4-(4-cyclohexylsulfanylphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is OYAAWYFJNZNLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-3-17-18(20(24)26-4-2)19(23-21(25)22-17)14-10-12-16(13-11-14)27-15-8-6-5-7-9-15/h10-13,15,19H,3-9H2,1-2H3,(H2,22,23,25).
What are the key properties of ethyl 4-(4-cyclohexylsulfanylphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(4-cyclohexylsulfanylphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 388.53 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-cyclohexylsulfanylphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110844664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).