ethyl 4-[(4-methoxycarbonylphenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate

C17H18N2O5S — CID 121054172

IUPACethyl 4-[(4-methoxycarbonylphenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(SCc2ccc(C(=O)OC)cc2)nc(=O)[nH]c1C
InChIInChI=1S/C17H18N2O5S/c1-4-24-16(21)13-10(2)18-17(22)19-14(13)25-9-11-5-7-12(8-6-11)15(20)23-3/h5-8H,4,9H2,1-3H3,(H,18,19,22)
InChIKeyUPMIKMGOSDNXPL-UHFFFAOYSA-N
MW362.41 g/mol
LogP2.33
Rot. Bonds6

About ethyl 4-[(4-methoxycarbonylphenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate

ethyl 4-[(4-methoxycarbonylphenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 121054172) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is ethyl 4-[(4-methoxycarbonylphenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-methoxycarbonylphenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
PubChem CID121054172
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Nameethyl 4-[(4-methoxycarbonylphenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(SCc2ccc(C(=O)OC)cc2)nc(=O)[nH]c1C
InChIInChI=1S/C17H18N2O5S/c1-4-24-16(21)13-10(2)18-17(22)19-14(13)25-9-11-5-7-12(8-6-11)15(20)23-3/h5-8H,4,9H2,1-3H3,(H,18,19,22)
InChIKeyUPMIKMGOSDNXPL-UHFFFAOYSA-N
XLogP2.33
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[(4-fluorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 38839542
ethyl 4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 7185965
ethyl 4-[(2,5-dimethylphenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 7186044
ethyl 4-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 7585650
ethyl 4-[2-(ethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 121054168
ethyl 6-methyl-2-oxo-4-prop-2-ynylsulfanyl-1H-pyrimidine-5-carboxylate
CID 121054178
ethyl 6-methyl-4-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 7585630
methyl 4-[(3-oxo-4H-quinoxalin-2-yl)sulfanylmethyl]benzoate
CID 4092252
ethyl 4-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 7585600
methyl 4-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 60517582
ethyl 4-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 136684553
ethyl 6-methyl-2-oxo-4-phenyl-1H-pyrimidine-5-carboxylate
CID 2763693

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-methoxycarbonylphenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[(4-methoxycarbonylphenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate (CID 121054172) is ethyl 4-[(4-methoxycarbonylphenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[(4-methoxycarbonylphenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[(4-methoxycarbonylphenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate is CCOC(=O)c1c(SCc2ccc(C(=O)OC)cc2)nc(=O)[nH]c1C.
What is the InChIKey of ethyl 4-[(4-methoxycarbonylphenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is UPMIKMGOSDNXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-4-24-16(21)13-10(2)18-17(22)19-14(13)25-9-11-5-7-12(8-6-11)15(20)23-3/h5-8H,4,9H2,1-3H3,(H,18,19,22).
What are the key properties of ethyl 4-[(4-methoxycarbonylphenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
ethyl 4-[(4-methoxycarbonylphenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 362.41 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-methoxycarbonylphenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 121054172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).