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

C18H18N2O3S — CID 162666241

IUPACbenzyl 3,4-dimethyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2cccs2)NC(=O)N1C
InChIInChI=1S/C18H18N2O3S/c1-12-15(17(21)23-11-13-7-4-3-5-8-13)16(14-9-6-10-24-14)19-18(22)20(12)2/h3-10,16H,11H2,1-2H3,(H,19,22)
InChIKeyOOLNIACMJVGWAA-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.46
Rot. Bonds4

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

benzyl 3,4-dimethyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 162666241) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is benzyl 3,4-dimethyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 3,4-dimethyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID162666241
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Namebenzyl 3,4-dimethyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2cccs2)NC(=O)N1C
InChIInChI=1S/C18H18N2O3S/c1-12-15(17(21)23-11-13-7-4-3-5-8-13)16(14-9-6-10-24-14)19-18(22)20(12)2/h3-10,16H,11H2,1-2H3,(H,19,22)
InChIKeyOOLNIACMJVGWAA-UHFFFAOYSA-N
XLogP3.46
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 3,4-dimethyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of benzyl 3,4-dimethyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate (CID 162666241) is benzyl 3,4-dimethyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 3,4-dimethyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for benzyl 3,4-dimethyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2cccs2)NC(=O)N1C.
What is the InChIKey of benzyl 3,4-dimethyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is OOLNIACMJVGWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-12-15(17(21)23-11-13-7-4-3-5-8-13)16(14-9-6-10-24-14)19-18(22)20(12)2/h3-10,16H,11H2,1-2H3,(H,19,22).
What are the key properties of benzyl 3,4-dimethyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate?
benzyl 3,4-dimethyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 342.42 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,4-dimethyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 162666241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).