tert-butyl 3-benzyl-2-(difluoromethyl)-6-methoxy-4H-quinazoline-4-carboxylate

C22H24F2N2O3 — CID 11153881

IUPACtert-butyl 3-benzyl-2-(difluoromethyl)-6-methoxy-4H-quinazoline-4-carboxylate
SMILESCOc1ccc2c(c1)C(C(=O)OC(C)(C)C)N(Cc1ccccc1)C(C(F)F)=N2
InChIInChI=1S/C22H24F2N2O3/c1-22(2,3)29-21(27)18-16-12-15(28-4)10-11-17(16)25-20(19(23)24)26(18)13-14-8-6-5-7-9-14/h5-12,18-19H,13H2,1-4H3
InChIKeyUNAMFTYAHYLVHH-UHFFFAOYSA-N
MW402.44 g/mol
LogP4.89
Rot. Bonds5

About tert-butyl 3-benzyl-2-(difluoromethyl)-6-methoxy-4H-quinazoline-4-carboxylate

tert-butyl 3-benzyl-2-(difluoromethyl)-6-methoxy-4H-quinazoline-4-carboxylate (PubChem CID 11153881) has the molecular formula C22H24F2N2O3 and a molecular weight of 402.44 g/mol. Its IUPAC name is tert-butyl 3-benzyl-2-(difluoromethyl)-6-methoxy-4H-quinazoline-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-benzyl-2-(difluoromethyl)-6-methoxy-4H-quinazoline-4-carboxylate
PubChem CID11153881
Molecular FormulaC22H24F2N2O3
Molecular Weight402.44 g/mol
Exact Mass402.18
IUPAC Nametert-butyl 3-benzyl-2-(difluoromethyl)-6-methoxy-4H-quinazoline-4-carboxylate
SMILESCOc1ccc2c(c1)C(C(=O)OC(C)(C)C)N(Cc1ccccc1)C(C(F)F)=N2
InChIInChI=1S/C22H24F2N2O3/c1-22(2,3)29-21(27)18-16-12-15(28-4)10-11-17(16)25-20(19(23)24)26(18)13-14-8-6-5-7-9-14/h5-12,18-19H,13H2,1-4H3
InChIKeyUNAMFTYAHYLVHH-UHFFFAOYSA-N
XLogP4.89
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-benzyl-2-(difluoromethyl)-6-methoxy-4H-quinazoline-4-carboxylate?
The IUPAC name of tert-butyl 3-benzyl-2-(difluoromethyl)-6-methoxy-4H-quinazoline-4-carboxylate (CID 11153881) is tert-butyl 3-benzyl-2-(difluoromethyl)-6-methoxy-4H-quinazoline-4-carboxylate.
What is the SMILES notation for tert-butyl 3-benzyl-2-(difluoromethyl)-6-methoxy-4H-quinazoline-4-carboxylate?
The canonical SMILES for tert-butyl 3-benzyl-2-(difluoromethyl)-6-methoxy-4H-quinazoline-4-carboxylate is COc1ccc2c(c1)C(C(=O)OC(C)(C)C)N(Cc1ccccc1)C(C(F)F)=N2.
What is the InChIKey of tert-butyl 3-benzyl-2-(difluoromethyl)-6-methoxy-4H-quinazoline-4-carboxylate?
The InChIKey is UNAMFTYAHYLVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O3/c1-22(2,3)29-21(27)18-16-12-15(28-4)10-11-17(16)25-20(19(23)24)26(18)13-14-8-6-5-7-9-14/h5-12,18-19H,13H2,1-4H3.
What are the key properties of tert-butyl 3-benzyl-2-(difluoromethyl)-6-methoxy-4H-quinazoline-4-carboxylate?
tert-butyl 3-benzyl-2-(difluoromethyl)-6-methoxy-4H-quinazoline-4-carboxylate has a molecular weight of 402.44 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-benzyl-2-(difluoromethyl)-6-methoxy-4H-quinazoline-4-carboxylate is sourced from PubChem (CID 11153881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).