methyl 2-(3-methylsulfanylpropyl)-6-oxo-1H-pyrimidine-5-carboxylate

C10H14N2O3S — CID 165445076

IUPACmethyl 2-(3-methylsulfanylpropyl)-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(CCCSC)[nH]c1=O
InChIInChI=1S/C10H14N2O3S/c1-15-10(14)7-6-11-8(12-9(7)13)4-3-5-16-2/h6H,3-5H2,1-2H3,(H,11,12,13)
InChIKeyDZRPQVIKVDWRMQ-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.85
Rot. Bonds5

About methyl 2-(3-methylsulfanylpropyl)-6-oxo-1H-pyrimidine-5-carboxylate

methyl 2-(3-methylsulfanylpropyl)-6-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 165445076) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is methyl 2-(3-methylsulfanylpropyl)-6-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-methylsulfanylpropyl)-6-oxo-1H-pyrimidine-5-carboxylate
PubChem CID165445076
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Namemethyl 2-(3-methylsulfanylpropyl)-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(CCCSC)[nH]c1=O
InChIInChI=1S/C10H14N2O3S/c1-15-10(14)7-6-11-8(12-9(7)13)4-3-5-16-2/h6H,3-5H2,1-2H3,(H,11,12,13)
InChIKeyDZRPQVIKVDWRMQ-UHFFFAOYSA-N
XLogP0.85
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-cyclopropylethyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 165448410
ethyl 6-oxo-2-propyl-1H-pyrimidine-5-carboxylate
CID 12901694
methyl 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylate;morpholine
CID 145172342
6-oxo-2-(3-phenylpropyl)-1H-pyrimidine-5-carboxylic acid
CID 82168303
ethyl 2-(butoxymethyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 89471593
methyl 2-(1-methoxycyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 114213688
ethyl 2-(2-methylpropylsulfanylmethyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 65137342
6-oxo-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-5-carboxylic acid
CID 65131337
ethyl 2-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylate
CID 62022661
2-(2-aminopropyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 83699172
2-(methylsulfonylmethyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 62473467
methyl 2-(3-methylsulfanylpropanoyl)benzoate
CID 146010985

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methylsulfanylpropyl)-6-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-(3-methylsulfanylpropyl)-6-oxo-1H-pyrimidine-5-carboxylate (CID 165445076) is methyl 2-(3-methylsulfanylpropyl)-6-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-(3-methylsulfanylpropyl)-6-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-(3-methylsulfanylpropyl)-6-oxo-1H-pyrimidine-5-carboxylate is COC(=O)c1cnc(CCCSC)[nH]c1=O.
What is the InChIKey of methyl 2-(3-methylsulfanylpropyl)-6-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is DZRPQVIKVDWRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-15-10(14)7-6-11-8(12-9(7)13)4-3-5-16-2/h6H,3-5H2,1-2H3,(H,11,12,13).
What are the key properties of methyl 2-(3-methylsulfanylpropyl)-6-oxo-1H-pyrimidine-5-carboxylate?
methyl 2-(3-methylsulfanylpropyl)-6-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 242.30 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methylsulfanylpropyl)-6-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 165445076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).