5-[(1-bromo-3,8,8-trimethyl-6,7-dihydro-5H-naphthalen-2-yl)oxy]-N-(2,4,6-trimethoxypyrimidin-5-yl)furan-2-carboxamide

C25H28BrN3O6 — CID 10165966

IUPAC5-[(1-bromo-3,8,8-trimethyl-6,7-dihydro-5H-naphthalen-2-yl)oxy]-N-(2,4,6-trimethoxypyrimidin-5-yl)furan-2-carboxamide
SMILESCOc1nc(OC)c(NC(=O)c2ccc(Oc3c(C)cc4c(c3Br)C(C)(C)CCC4)o2)c(OC)n1
InChIInChI=1S/C25H28BrN3O6/c1-13-12-14-8-7-11-25(2,3)17(14)18(26)20(13)35-16-10-9-15(34-16)21(30)27-19-22(31-4)28-24(33-6)29-23(19)32-5/h9-10,12H,7-8,11H2,1-6H3,(H,27,30)
InChIKeyIVQSNEFLGDRUOT-UHFFFAOYSA-N
MW546.42 g/mol
LogP5.82
Rot. Bonds7

About 5-[(1-bromo-3,8,8-trimethyl-6,7-dihydro-5H-naphthalen-2-yl)oxy]-N-(2,4,6-trimethoxypyrimidin-5-yl)furan-2-carboxamide

5-[(1-bromo-3,8,8-trimethyl-6,7-dihydro-5H-naphthalen-2-yl)oxy]-N-(2,4,6-trimethoxypyrimidin-5-yl)furan-2-carboxamide (PubChem CID 10165966) has the molecular formula C25H28BrN3O6 and a molecular weight of 546.42 g/mol. Its IUPAC name is 5-[(1-bromo-3,8,8-trimethyl-6,7-dihydro-5H-naphthalen-2-yl)oxy]-N-(2,4,6-trimethoxypyrimidin-5-yl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[(1-bromo-3,8,8-trimethyl-6,7-dihydro-5H-naphthalen-2-yl)oxy]-N-(2,4,6-trimethoxypyrimidin-5-yl)furan-2-carboxamide
PubChem CID10165966
Molecular FormulaC25H28BrN3O6
Molecular Weight546.42 g/mol
Exact Mass545.12
IUPAC Name5-[(1-bromo-3,8,8-trimethyl-6,7-dihydro-5H-naphthalen-2-yl)oxy]-N-(2,4,6-trimethoxypyrimidin-5-yl)furan-2-carboxamide
SMILESCOc1nc(OC)c(NC(=O)c2ccc(Oc3c(C)cc4c(c3Br)C(C)(C)CCC4)o2)c(OC)n1
InChIInChI=1S/C25H28BrN3O6/c1-13-12-14-8-7-11-25(2,3)17(14)18(26)20(13)35-16-10-9-15(34-16)21(30)27-19-22(31-4)28-24(33-6)29-23(19)32-5/h9-10,12H,7-8,11H2,1-6H3,(H,27,30)
InChIKeyIVQSNEFLGDRUOT-UHFFFAOYSA-N
XLogP5.82
TPSA104.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.42
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[(1-bromo-3,8,8-trimethyl-6,7-dihydro-5H-naphthalen-2-yl)oxy]-N-(2,4,6-trimethoxypyrimidin-5-yl)furan-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(1-bromo-3,8,8-trimethyl-6,7-dihydro-5H-naphthalen-2-yl)oxy]-N-(2,4,6-trimethoxypyrimidin-5-yl)furan-2-carboxamide?
The IUPAC name of 5-[(1-bromo-3,8,8-trimethyl-6,7-dihydro-5H-naphthalen-2-yl)oxy]-N-(2,4,6-trimethoxypyrimidin-5-yl)furan-2-carboxamide (CID 10165966) is 5-[(1-bromo-3,8,8-trimethyl-6,7-dihydro-5H-naphthalen-2-yl)oxy]-N-(2,4,6-trimethoxypyrimidin-5-yl)furan-2-carboxamide.
What is the SMILES notation for 5-[(1-bromo-3,8,8-trimethyl-6,7-dihydro-5H-naphthalen-2-yl)oxy]-N-(2,4,6-trimethoxypyrimidin-5-yl)furan-2-carboxamide?
The canonical SMILES for 5-[(1-bromo-3,8,8-trimethyl-6,7-dihydro-5H-naphthalen-2-yl)oxy]-N-(2,4,6-trimethoxypyrimidin-5-yl)furan-2-carboxamide is COc1nc(OC)c(NC(=O)c2ccc(Oc3c(C)cc4c(c3Br)C(C)(C)CCC4)o2)c(OC)n1.
What is the InChIKey of 5-[(1-bromo-3,8,8-trimethyl-6,7-dihydro-5H-naphthalen-2-yl)oxy]-N-(2,4,6-trimethoxypyrimidin-5-yl)furan-2-carboxamide?
The InChIKey is IVQSNEFLGDRUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN3O6/c1-13-12-14-8-7-11-25(2,3)17(14)18(26)20(13)35-16-10-9-15(34-16)21(30)27-19-22(31-4)28-24(33-6)29-23(19)32-5/h9-10,12H,7-8,11H2,1-6H3,(H,27,30).
What are the key properties of 5-[(1-bromo-3,8,8-trimethyl-6,7-dihydro-5H-naphthalen-2-yl)oxy]-N-(2,4,6-trimethoxypyrimidin-5-yl)furan-2-carboxamide?
5-[(1-bromo-3,8,8-trimethyl-6,7-dihydro-5H-naphthalen-2-yl)oxy]-N-(2,4,6-trimethoxypyrimidin-5-yl)furan-2-carboxamide has a molecular weight of 546.42 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-bromo-3,8,8-trimethyl-6,7-dihydro-5H-naphthalen-2-yl)oxy]-N-(2,4,6-trimethoxypyrimidin-5-yl)furan-2-carboxamide is sourced from PubChem (CID 10165966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).