2-phenoxyethyl 3,4-dimethyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate

C19H20N2O4S — CID 545021

IUPAC2-phenoxyethyl 3,4-dimethyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCCOc2ccccc2)C(c2ccsc2)NC(=O)N1C
InChIInChI=1S/C19H20N2O4S/c1-13-16(17(14-8-11-26-12-14)20-19(23)21(13)2)18(22)25-10-9-24-15-6-4-3-5-7-15/h3-8,11-12,17H,9-10H2,1-2H3,(H,20,23)
InChIKeyUPBVAOGORDOJLD-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.34
Rot. Bonds6

About 2-phenoxyethyl 3,4-dimethyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate

2-phenoxyethyl 3,4-dimethyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 545021) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is 2-phenoxyethyl 3,4-dimethyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-phenoxyethyl 3,4-dimethyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID545021
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name2-phenoxyethyl 3,4-dimethyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCCOc2ccccc2)C(c2ccsc2)NC(=O)N1C
InChIInChI=1S/C19H20N2O4S/c1-13-16(17(14-8-11-26-12-14)20-19(23)21(13)2)18(22)25-10-9-24-15-6-4-3-5-7-15/h3-8,11-12,17H,9-10H2,1-2H3,(H,20,23)
InChIKeyUPBVAOGORDOJLD-UHFFFAOYSA-N
XLogP3.34
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.34
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 2-phenoxyethyl 3,4-dimethyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-phenoxyethyl 3,4-dimethyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate (CID 545021) is 2-phenoxyethyl 3,4-dimethyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-phenoxyethyl 3,4-dimethyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-phenoxyethyl 3,4-dimethyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate is CC1=C(C(=O)OCCOc2ccccc2)C(c2ccsc2)NC(=O)N1C.
What is the InChIKey of 2-phenoxyethyl 3,4-dimethyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is UPBVAOGORDOJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-13-16(17(14-8-11-26-12-14)20-19(23)21(13)2)18(22)25-10-9-24-15-6-4-3-5-7-15/h3-8,11-12,17H,9-10H2,1-2H3,(H,20,23).
What are the key properties of 2-phenoxyethyl 3,4-dimethyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate?
2-phenoxyethyl 3,4-dimethyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 372.45 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 3,4-dimethyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 545021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).