4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide

C18H22F3N3O5 — CID 55561223

IUPAC4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide
SMILESCOc1cc2ncn(CCCC(=O)NCCOCC(F)(F)F)c(=O)c2cc1OC
InChIInChI=1S/C18H22F3N3O5/c1-27-14-8-12-13(9-15(14)28-2)23-11-24(17(12)26)6-3-4-16(25)22-5-7-29-10-18(19,20)21/h8-9,11H,3-7,10H2,1-2H3,(H,22,25)
InChIKeyXGUJCGPLELXXJS-UHFFFAOYSA-N
MW417.38 g/mol
LogP1.89
Rot. Bonds10

About 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide

4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide (PubChem CID 55561223) has the molecular formula C18H22F3N3O5 and a molecular weight of 417.38 g/mol. Its IUPAC name is 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide.

Molecular Properties

Compound Name4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide
PubChem CID55561223
Molecular FormulaC18H22F3N3O5
Molecular Weight417.38 g/mol
Exact Mass417.15
IUPAC Name4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide
SMILESCOc1cc2ncn(CCCC(=O)NCCOCC(F)(F)F)c(=O)c2cc1OC
InChIInChI=1S/C18H22F3N3O5/c1-27-14-8-12-13(9-15(14)28-2)23-11-24(17(12)26)6-3-4-16(25)22-5-7-29-10-18(19,20)21/h8-9,11H,3-7,10H2,1-2H3,(H,22,25)
InChIKeyXGUJCGPLELXXJS-UHFFFAOYSA-N
XLogP1.89
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide?
The IUPAC name of 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide (CID 55561223) is 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide.
What is the SMILES notation for 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide?
The canonical SMILES for 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide is COc1cc2ncn(CCCC(=O)NCCOCC(F)(F)F)c(=O)c2cc1OC.
What is the InChIKey of 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide?
The InChIKey is XGUJCGPLELXXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O5/c1-27-14-8-12-13(9-15(14)28-2)23-11-24(17(12)26)6-3-4-16(25)22-5-7-29-10-18(19,20)21/h8-9,11H,3-7,10H2,1-2H3,(H,22,25).
What are the key properties of 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide?
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide has a molecular weight of 417.38 g/mol, XLogP of 1.89, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide is sourced from PubChem (CID 55561223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).