2-ethylsulfanylethyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C16H20N2O3S — CID 3091644

IUPAC2-ethylsulfanylethyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCSCCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1
InChIInChI=1S/C16H20N2O3S/c1-3-22-10-9-21-15(19)13-11(2)17-16(20)18-14(13)12-7-5-4-6-8-12/h4-8,14H,3,9-10H2,1-2H3,(H2,17,18,20)
InChIKeyQNULITMJWVFHNO-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.61
Rot. Bonds6

About 2-ethylsulfanylethyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

2-ethylsulfanylethyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 3091644) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 2-ethylsulfanylethyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-ethylsulfanylethyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID3091644
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name2-ethylsulfanylethyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCSCCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1
InChIInChI=1S/C16H20N2O3S/c1-3-22-10-9-21-15(19)13-11(2)17-16(20)18-14(13)12-7-5-4-6-8-12/h4-8,14H,3,9-10H2,1-2H3,(H2,17,18,20)
InChIKeyQNULITMJWVFHNO-UHFFFAOYSA-N
XLogP2.61
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-ethylsulfanylethyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-ethylsulfanylethyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 3091644) is 2-ethylsulfanylethyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-ethylsulfanylethyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-ethylsulfanylethyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCSCCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1.
What is the InChIKey of 2-ethylsulfanylethyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is QNULITMJWVFHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-3-22-10-9-21-15(19)13-11(2)17-16(20)18-14(13)12-7-5-4-6-8-12/h4-8,14H,3,9-10H2,1-2H3,(H2,17,18,20).
What are the key properties of 2-ethylsulfanylethyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-ethylsulfanylethyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 320.41 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylethyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 3091644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).