methyl 4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate

C16H17N3O5S — CID 38839354

IUPACmethyl 4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(SCC(=O)Nc2ccccc2OC)nc(=O)[nH]c1C
InChIInChI=1S/C16H17N3O5S/c1-9-13(15(21)24-3)14(19-16(22)17-9)25-8-12(20)18-10-6-4-5-7-11(10)23-2/h4-7H,8H2,1-3H3,(H,18,20)(H,17,19,22)
InChIKeyZAPBSJMRWKCVTI-UHFFFAOYSA-N
MW363.40 g/mol
LogP1.60
Rot. Bonds6

About methyl 4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate

methyl 4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 38839354) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is methyl 4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
PubChem CID38839354
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC Namemethyl 4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(SCC(=O)Nc2ccccc2OC)nc(=O)[nH]c1C
InChIInChI=1S/C16H17N3O5S/c1-9-13(15(21)24-3)14(19-16(22)17-9)25-8-12(20)18-10-6-4-5-7-11(10)23-2/h4-7H,8H2,1-3H3,(H,18,20)(H,17,19,22)
InChIKeyZAPBSJMRWKCVTI-UHFFFAOYSA-N
XLogP1.60
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl 6-methyl-2-oxo-4-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate
CID 39968870
ethyl 6-methyl-2-oxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidine-5-carboxylate
CID 7185989
2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carboxamide
CID 31775871
methyl 6-methyl-4-[2-[[(1R)-1-naphthalen-2-ylethyl]amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 38839025
methyl 4-[(4-fluorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 38839542
methyl 6-methyl-2-oxo-4-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate
CID 45352645
methyl 4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 38839300
N-(2-methoxyphenyl)-2-[4-(4-methylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
CID 16956698
2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4,6-dimethyl-N-phenylpyridine-3-carboxamide
CID 23609729
N-(2-methoxyphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135518456
2-[[2-(2-methoxyanilino)-2-oxoethyl]disulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2346844
N-(2-methoxyphenyl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 4231131

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate (CID 38839354) is methyl 4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate is COC(=O)c1c(SCC(=O)Nc2ccccc2OC)nc(=O)[nH]c1C.
What is the InChIKey of methyl 4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is ZAPBSJMRWKCVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5S/c1-9-13(15(21)24-3)14(19-16(22)17-9)25-8-12(20)18-10-6-4-5-7-11(10)23-2/h4-7H,8H2,1-3H3,(H,18,20)(H,17,19,22).
What are the key properties of methyl 4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
methyl 4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 363.40 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 38839354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).