methyl 2-decylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylate

C16H26N2O3S — CID 136662718

IUPACmethyl 2-decylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCCCCCCCCCCSc1nc(C(=O)OC)cc(=O)[nH]1
InChIInChI=1S/C16H26N2O3S/c1-3-4-5-6-7-8-9-10-11-22-16-17-13(15(20)21-2)12-14(19)18-16/h12H,3-11H2,1-2H3,(H,17,18,19)
InChIKeyNDULYOVMACKKPH-UHFFFAOYSA-N
MW326.46 g/mol
LogP3.79
Rot. Bonds11

About methyl 2-decylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylate

methyl 2-decylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylate (PubChem CID 136662718) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is methyl 2-decylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-decylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylate
PubChem CID136662718
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC Namemethyl 2-decylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCCCCCCCCCCSc1nc(C(=O)OC)cc(=O)[nH]1
InChIInChI=1S/C16H26N2O3S/c1-3-4-5-6-7-8-9-10-11-22-16-17-13(15(20)21-2)12-14(19)18-16/h12H,3-11H2,1-2H3,(H,17,18,19)
InChIKeyNDULYOVMACKKPH-UHFFFAOYSA-N
XLogP3.79
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 53.79
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-decylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylate?
The IUPAC name of methyl 2-decylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylate (CID 136662718) is methyl 2-decylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-decylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-decylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylate is CCCCCCCCCCSc1nc(C(=O)OC)cc(=O)[nH]1.
What is the InChIKey of methyl 2-decylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylate?
The InChIKey is NDULYOVMACKKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3S/c1-3-4-5-6-7-8-9-10-11-22-16-17-13(15(20)21-2)12-14(19)18-16/h12H,3-11H2,1-2H3,(H,17,18,19).
What are the key properties of methyl 2-decylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylate?
methyl 2-decylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylate has a molecular weight of 326.46 g/mol, XLogP of 3.79, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-decylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylate is sourced from PubChem (CID 136662718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).