methyl 2-[6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate

C17H19N3O4S — CID 135734653

IUPACmethyl 2-[6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(SCC(=O)NCCc2ccccc2)n1
InChIInChI=1S/C17H19N3O4S/c1-24-16(23)10-13-9-14(21)20-17(19-13)25-11-15(22)18-8-7-12-5-3-2-4-6-12/h2-6,9H,7-8,10-11H2,1H3,(H,18,22)(H,19,20,21)
InChIKeyNMHIKXBZZUDLOP-UHFFFAOYSA-N
MW361.42 g/mol
LogP0.94
Rot. Bonds8

About methyl 2-[6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate

methyl 2-[6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate (PubChem CID 135734653) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is methyl 2-[6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate
PubChem CID135734653
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Namemethyl 2-[6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(SCC(=O)NCCc2ccccc2)n1
InChIInChI=1S/C17H19N3O4S/c1-24-16(23)10-13-9-14(21)20-17(19-13)25-11-15(22)18-8-7-12-5-3-2-4-6-12/h2-6,9H,7-8,10-11H2,1H3,(H,18,22)(H,19,20,21)
InChIKeyNMHIKXBZZUDLOP-UHFFFAOYSA-N
XLogP0.94
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate with MolForge

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Related Compounds

2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 135561548
2-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(2-phenylethyl)acetamide
CID 136617308
methyl 2-[2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596964
methyl 2-[2-[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780706
methyl 2-[2-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780798
2-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide
CID 136616962
methyl 2-[6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135596808
methyl 2-[2-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596972
2-[6-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1H-pyrimidin-4-yl]-N-(2-phenylethyl)acetamide
CID 136617301
methyl 2-[2-[2-[(2-methoxybenzoyl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780553
methyl 2-[2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780507
ethyl 2-[[2-[[4-[2-(benzylamino)-2-oxoethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate
CID 136617162

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate?
The IUPAC name of methyl 2-[6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate (CID 135734653) is methyl 2-[6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-[6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate is COC(=O)Cc1cc(=O)[nH]c(SCC(=O)NCCc2ccccc2)n1.
What is the InChIKey of methyl 2-[6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate?
The InChIKey is NMHIKXBZZUDLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-24-16(23)10-13-9-14(21)20-17(19-13)25-11-15(22)18-8-7-12-5-3-2-4-6-12/h2-6,9H,7-8,10-11H2,1H3,(H,18,22)(H,19,20,21).
What are the key properties of methyl 2-[6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate?
methyl 2-[6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate has a molecular weight of 361.42 g/mol, XLogP of 0.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135734653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).