ethyl 4-[2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperazine-1-carboxylate

C21H26N4O4S — CID 136616116

IUPACethyl 4-[2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cc2c(C)nc(SCc3ccccc3)[nH]c2=O)CC1
InChIInChI=1S/C21H26N4O4S/c1-3-29-21(28)25-11-9-24(10-12-25)18(26)13-17-15(2)22-20(23-19(17)27)30-14-16-7-5-4-6-8-16/h4-8H,3,9-14H2,1-2H3,(H,22,23,27)
InChIKeyAOZWVASAGNUPLW-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.21
Rot. Bonds6

About ethyl 4-[2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperazine-1-carboxylate

ethyl 4-[2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperazine-1-carboxylate (PubChem CID 136616116) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is ethyl 4-[2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperazine-1-carboxylate
PubChem CID136616116
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Nameethyl 4-[2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cc2c(C)nc(SCc3ccccc3)[nH]c2=O)CC1
InChIInChI=1S/C21H26N4O4S/c1-3-29-21(28)25-11-9-24(10-12-25)18(26)13-17-15(2)22-20(23-19(17)27)30-14-16-7-5-4-6-8-16/h4-8H,3,9-14H2,1-2H3,(H,22,23,27)
InChIKeyAOZWVASAGNUPLW-UHFFFAOYSA-N
XLogP2.21
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperazine-1-carboxylate with MolForge

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Related Compounds

5-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 135952809
ethyl 4-[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperazine-1-carboxylate
CID 135561909
2-benzylsulfanyl-5-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-4-methyl-1H-pyrimidin-6-one
CID 135904798
5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 135952814
5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 136616357
4-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-2-(1-phenylethylsulfanyl)-1H-pyrimidin-6-one
CID 136616671
2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-chloro-4-methylphenyl)acetamide
CID 136616173
5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 135952827
2-benzylsulfanyl-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 3414179
2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 136616186
2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 136616177
5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-2-(1-phenylethylsulfanyl)-1H-pyrimidin-6-one
CID 136616634

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperazine-1-carboxylate (CID 136616116) is ethyl 4-[2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)Cc2c(C)nc(SCc3ccccc3)[nH]c2=O)CC1.
What is the InChIKey of ethyl 4-[2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperazine-1-carboxylate?
The InChIKey is AOZWVASAGNUPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-3-29-21(28)25-11-9-24(10-12-25)18(26)13-17-15(2)22-20(23-19(17)27)30-14-16-7-5-4-6-8-16/h4-8H,3,9-14H2,1-2H3,(H,22,23,27).
What are the key properties of ethyl 4-[2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperazine-1-carboxylate has a molecular weight of 430.53 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 136616116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).