2-ethylsulfanylethyl 4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H29N3O3S — CID 2855005

IUPAC2-ethylsulfanylethyl 4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCSCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(N(CC)CC)cc1
InChIInChI=1S/C20H29N3O3S/c1-5-23(6-2)16-10-8-15(9-11-16)18-17(14(4)21-20(25)22-18)19(24)26-12-13-27-7-3/h8-11,18H,5-7,12-13H2,1-4H3,(H2,21,22,25)
InChIKeyOXTMBRRIMIRQBW-UHFFFAOYSA-N
MW391.54 g/mol
LogP3.46
Rot. Bonds9

About 2-ethylsulfanylethyl 4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

2-ethylsulfanylethyl 4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2855005) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is 2-ethylsulfanylethyl 4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-ethylsulfanylethyl 4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2855005
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC Name2-ethylsulfanylethyl 4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCSCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(N(CC)CC)cc1
InChIInChI=1S/C20H29N3O3S/c1-5-23(6-2)16-10-8-15(9-11-16)18-17(14(4)21-20(25)22-18)19(24)26-12-13-27-7-3/h8-11,18H,5-7,12-13H2,1-4H3,(H2,21,22,25)
InChIKeyOXTMBRRIMIRQBW-UHFFFAOYSA-N
XLogP3.46
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 53.46
H-Bond Donors ≤ 52
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 2-ethylsulfanylethyl 4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-ethylsulfanylethyl 4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2855005) is 2-ethylsulfanylethyl 4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-ethylsulfanylethyl 4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-ethylsulfanylethyl 4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCSCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(N(CC)CC)cc1.
What is the InChIKey of 2-ethylsulfanylethyl 4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is OXTMBRRIMIRQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-5-23(6-2)16-10-8-15(9-11-16)18-17(14(4)21-20(25)22-18)19(24)26-12-13-27-7-3/h8-11,18H,5-7,12-13H2,1-4H3,(H2,21,22,25).
What are the key properties of 2-ethylsulfanylethyl 4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-ethylsulfanylethyl 4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 391.54 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylethyl 4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2855005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).