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

C15H21N3O4S — CID 38839300

IUPACmethyl 4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(SCC(=O)NC2CCCCC2)nc(=O)[nH]c1C
InChIInChI=1S/C15H21N3O4S/c1-9-12(14(20)22-2)13(18-15(21)16-9)23-8-11(19)17-10-6-4-3-5-7-10/h10H,3-8H2,1-2H3,(H,17,19)(H,16,18,21)
InChIKeyORCLDJXRGODJHT-UHFFFAOYSA-N
MW339.42 g/mol
LogP1.41
Rot. Bonds5

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

methyl 4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 38839300) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is methyl 4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
PubChem CID38839300
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Namemethyl 4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(SCC(=O)NC2CCCCC2)nc(=O)[nH]c1C
InChIInChI=1S/C15H21N3O4S/c1-9-12(14(20)22-2)13(18-15(21)16-9)23-8-11(19)17-10-6-4-3-5-7-10/h10H,3-8H2,1-2H3,(H,17,19)(H,16,18,21)
InChIKeyORCLDJXRGODJHT-UHFFFAOYSA-N
XLogP1.41
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-(cyclohexylamino)-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-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate
CID 45352645
ethyl 4-[2-(ethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 121054168
methyl 6-methyl-2-oxo-4-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate
CID 39968870
methyl 6-methyl-4-[2-[[(1R)-1-naphthalen-2-ylethyl]amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 38839025
methyl 4-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 39969081
N-cyclohexyl-2-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 51351835
N-cyclopentyl-2-[4-(4-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
CID 20941979
N-cycloheptyl-2-(4-methoxyphenyl)sulfanylacetamide
CID 7992638
4-(2-cyclopentylethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 114190877
N-cyclohexyl-2-[(3-oxo-2H-1,2,4-triazin-5-yl)sulfanyl]acetamide
CID 23605473
N-cycloheptyl-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetamide
CID 7467421
N-cyclopentyloxy-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
CID 83217255

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate (CID 38839300) is methyl 4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate is COC(=O)c1c(SCC(=O)NC2CCCCC2)nc(=O)[nH]c1C.
What is the InChIKey of methyl 4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is ORCLDJXRGODJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-9-12(14(20)22-2)13(18-15(21)16-9)23-8-11(19)17-10-6-4-3-5-7-10/h10H,3-8H2,1-2H3,(H,17,19)(H,16,18,21).
What are the key properties of methyl 4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
methyl 4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 339.42 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 38839300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).