ethyl 4-[2-(difluoromethoxy)phenyl]-2-oxo-6-(quinazolin-4-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H20F2N4O4S — CID 42927442

IUPACethyl 4-[2-(difluoromethoxy)phenyl]-2-oxo-6-(quinazolin-4-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2ncnc3ccccc23)NC(=O)NC1c1ccccc1OC(F)F
InChIInChI=1S/C23H20F2N4O4S/c1-2-32-21(30)18-16(11-34-20-13-7-3-5-9-15(13)26-12-27-20)28-23(31)29-19(18)14-8-4-6-10-17(14)33-22(24)25/h3-10,12,19,22H,2,11H2,1H3,(H2,28,29,31)
InChIKeyZBCVBVLKODCPHA-UHFFFAOYSA-N
MW486.50 g/mol
LogP4.19
Rot. Bonds8

About ethyl 4-[2-(difluoromethoxy)phenyl]-2-oxo-6-(quinazolin-4-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-[2-(difluoromethoxy)phenyl]-2-oxo-6-(quinazolin-4-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 42927442) has the molecular formula C23H20F2N4O4S and a molecular weight of 486.50 g/mol. Its IUPAC name is ethyl 4-[2-(difluoromethoxy)phenyl]-2-oxo-6-(quinazolin-4-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(difluoromethoxy)phenyl]-2-oxo-6-(quinazolin-4-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID42927442
Molecular FormulaC23H20F2N4O4S
Molecular Weight486.50 g/mol
Exact Mass486.12
IUPAC Nameethyl 4-[2-(difluoromethoxy)phenyl]-2-oxo-6-(quinazolin-4-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2ncnc3ccccc23)NC(=O)NC1c1ccccc1OC(F)F
InChIInChI=1S/C23H20F2N4O4S/c1-2-32-21(30)18-16(11-34-20-13-7-3-5-9-15(13)26-12-27-20)28-23(31)29-19(18)14-8-4-6-10-17(14)33-22(24)25/h3-10,12,19,22H,2,11H2,1H3,(H2,28,29,31)
InChIKeyZBCVBVLKODCPHA-UHFFFAOYSA-N
XLogP4.19
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(difluoromethoxy)phenyl]-2-oxo-6-(quinazolin-4-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[2-(difluoromethoxy)phenyl]-2-oxo-6-(quinazolin-4-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 42927442) is ethyl 4-[2-(difluoromethoxy)phenyl]-2-oxo-6-(quinazolin-4-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-(difluoromethoxy)phenyl]-2-oxo-6-(quinazolin-4-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[2-(difluoromethoxy)phenyl]-2-oxo-6-(quinazolin-4-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2ncnc3ccccc23)NC(=O)NC1c1ccccc1OC(F)F.
What is the InChIKey of ethyl 4-[2-(difluoromethoxy)phenyl]-2-oxo-6-(quinazolin-4-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ZBCVBVLKODCPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O4S/c1-2-32-21(30)18-16(11-34-20-13-7-3-5-9-15(13)26-12-27-20)28-23(31)29-19(18)14-8-4-6-10-17(14)33-22(24)25/h3-10,12,19,22H,2,11H2,1H3,(H2,28,29,31).
What are the key properties of ethyl 4-[2-(difluoromethoxy)phenyl]-2-oxo-6-(quinazolin-4-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-[2-(difluoromethoxy)phenyl]-2-oxo-6-(quinazolin-4-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 486.50 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(difluoromethoxy)phenyl]-2-oxo-6-(quinazolin-4-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 42927442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).