methyl 6-cyclopentyl-4-sulfanylidene-1H-pyrimidine-2-carboxylate

C11H14N2O2S — CID 106481835

IUPACmethyl 6-cyclopentyl-4-sulfanylidene-1H-pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc(=S)cc(C2CCCC2)[nH]1
InChIInChI=1S/C11H14N2O2S/c1-15-11(14)10-12-8(6-9(16)13-10)7-4-2-3-5-7/h6-7H,2-5H2,1H3,(H,12,13,16)
InChIKeyHUJXYTNYYXZTTG-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.58
Rot. Bonds2

About methyl 6-cyclopentyl-4-sulfanylidene-1H-pyrimidine-2-carboxylate

methyl 6-cyclopentyl-4-sulfanylidene-1H-pyrimidine-2-carboxylate (PubChem CID 106481835) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is methyl 6-cyclopentyl-4-sulfanylidene-1H-pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-cyclopentyl-4-sulfanylidene-1H-pyrimidine-2-carboxylate
PubChem CID106481835
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Namemethyl 6-cyclopentyl-4-sulfanylidene-1H-pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc(=S)cc(C2CCCC2)[nH]1
InChIInChI=1S/C11H14N2O2S/c1-15-11(14)10-12-8(6-9(16)13-10)7-4-2-3-5-7/h6-7H,2-5H2,1H3,(H,12,13,16)
InChIKeyHUJXYTNYYXZTTG-UHFFFAOYSA-N
XLogP2.58
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-cyclopentyl-6-oxo-1H-pyrimidine-2-carboxylate
CID 136729563
6-cyclopentyl-2-(1-methoxycyclopentyl)-1H-pyrimidine-4-thione
CID 106481818
methyl 6-(methoxymethyl)-4-sulfanylidene-1H-pyrimidine-2-carboxylate
CID 106477619
methyl 2-cyclopentyl-6-oxo-1H-pyridine-4-carboxylate
CID 72705016
6-cyclopentyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 106481851
6-cyclopentyl-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106482015
methyl 2-cyclopentyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 24702254
6-cyclopentyl-2-(2-methylphenyl)-1H-pyrimidine-4-thione
CID 106481823
6-cyclopropyl-2-(2-ethoxypropan-2-yl)-1H-pyrimidine-4-thione
CID 106478474
6-cyclopentyl-2-(3,5-dimethyl-2-pyridinyl)-1H-pyrimidine-4-thione
CID 106481815
6-cyclopentyl-2-(3-ethyl-4-pyridinyl)-1H-pyrimidine-4-thione
CID 106481860
methyl 4-cyclohexyl-6-methylpyrimidine-2-carboxylate
CID 116895236

Frequently Asked Questions

What is the IUPAC name of methyl 6-cyclopentyl-4-sulfanylidene-1H-pyrimidine-2-carboxylate?
The IUPAC name of methyl 6-cyclopentyl-4-sulfanylidene-1H-pyrimidine-2-carboxylate (CID 106481835) is methyl 6-cyclopentyl-4-sulfanylidene-1H-pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 6-cyclopentyl-4-sulfanylidene-1H-pyrimidine-2-carboxylate?
The canonical SMILES for methyl 6-cyclopentyl-4-sulfanylidene-1H-pyrimidine-2-carboxylate is COC(=O)c1nc(=S)cc(C2CCCC2)[nH]1.
What is the InChIKey of methyl 6-cyclopentyl-4-sulfanylidene-1H-pyrimidine-2-carboxylate?
The InChIKey is HUJXYTNYYXZTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-15-11(14)10-12-8(6-9(16)13-10)7-4-2-3-5-7/h6-7H,2-5H2,1H3,(H,12,13,16).
What are the key properties of methyl 6-cyclopentyl-4-sulfanylidene-1H-pyrimidine-2-carboxylate?
methyl 6-cyclopentyl-4-sulfanylidene-1H-pyrimidine-2-carboxylate has a molecular weight of 238.31 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-cyclopentyl-4-sulfanylidene-1H-pyrimidine-2-carboxylate is sourced from PubChem (CID 106481835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).